TY  - JOUR
AU  - Validžić, Ivana Lj.
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5495
AB  - We report the novel colloidal syntheses in organic media of antimony sesquioxide (Sb2O3) spherical nanoparticles (30-250 nm) and octahedron micro- and nanocrystals (100 nm-4 mu m) depending on the synthetic method conditions. It is observed that small differences in the synthetic procedure cause large differences in the very changeable morphology. The structure of Sb2O3 powders was refined down to the R-factors of 9.57, 7.44, 9.19, 9.78, and 8.30 %. The refinement showed that Sb2O3 powder belongs to the cubic crystal type with space group Fd (3) over barm (No. 227). The values of estimated standard deviations, as well as reliability factors, confirmed that the structure of Sb2O3 was well refined. Ultraviolet and visible (UV-Vis) absorption spectroscopy and diffuse reflectance measurements (DRS) reveal that the optical band gap energies found for the Sb2O3 octahedrons and nanoparticles, micro- and nanocrystals, respectively, are quite independent of the synthetic method conditions and synthesized morphology and is found to be between 4.1-4.4 eV. No peaks in both photoluminescence (PL) emission and excitation spectra have been observed for a broad spectral range, typical for this material. In order to discriminate between conflicting experimental results concerning the band gap energy of this compound, we investigated theoretically the electronic structure and optical properties of one of the cubic sesquioxide Sb2O3 samples synthesized here. This has been done on the basis of density functional theory (DFT) with the generalized gradient approximation (GGA) and improved version of exchange potential suggested recently by Tran and Blaha (TB-mBJ). The main characteristic of the calculated TB-mBJ electronic structure is the significant improvement of the band gap value, which is in perfect agreement with our experimental measurements. The real and imaginary parts of the dielectric tensor are also calculated and interpreted in terms of the obtained electronic structure.
T2  - Journal of Nanoparticle Research
T1  - Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles
VL  - 15
IS  - 1
DO  - 10.1007/s11051-012-1347-x
ER  - 

@article{
author = "Validžić, Ivana Lj. and Abazović, Nadica and Mitrić, Miodrag and Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "We report the novel colloidal syntheses in organic media of antimony sesquioxide (Sb2O3) spherical nanoparticles (30-250 nm) and octahedron micro- and nanocrystals (100 nm-4 mu m) depending on the synthetic method conditions. It is observed that small differences in the synthetic procedure cause large differences in the very changeable morphology. The structure of Sb2O3 powders was refined down to the R-factors of 9.57, 7.44, 9.19, 9.78, and 8.30 %. The refinement showed that Sb2O3 powder belongs to the cubic crystal type with space group Fd (3) over barm (No. 227). The values of estimated standard deviations, as well as reliability factors, confirmed that the structure of Sb2O3 was well refined. Ultraviolet and visible (UV-Vis) absorption spectroscopy and diffuse reflectance measurements (DRS) reveal that the optical band gap energies found for the Sb2O3 octahedrons and nanoparticles, micro- and nanocrystals, respectively, are quite independent of the synthetic method conditions and synthesized morphology and is found to be between 4.1-4.4 eV. No peaks in both photoluminescence (PL) emission and excitation spectra have been observed for a broad spectral range, typical for this material. In order to discriminate between conflicting experimental results concerning the band gap energy of this compound, we investigated theoretically the electronic structure and optical properties of one of the cubic sesquioxide Sb2O3 samples synthesized here. This has been done on the basis of density functional theory (DFT) with the generalized gradient approximation (GGA) and improved version of exchange potential suggested recently by Tran and Blaha (TB-mBJ). The main characteristic of the calculated TB-mBJ electronic structure is the significant improvement of the band gap value, which is in perfect agreement with our experimental measurements. The real and imaginary parts of the dielectric tensor are also calculated and interpreted in terms of the obtained electronic structure.",
journal = "Journal of Nanoparticle Research",
title = "Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles",
volume = "15",
number = "1",
doi = "10.1007/s11051-012-1347-x"
}

Validžić, I. Lj., Abazović, N., Mitrić, M., Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2013). Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles. in Journal of Nanoparticle Research, 15(1).
https://doi.org/10.1007/s11051-012-1347-x

Validžić IL, Abazović N, Mitrić M, Lalić MV, Popović ZS, Vukajlović FR. Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles. in Journal of Nanoparticle Research. 2013;15(1).
doi:10.1007/s11051-012-1347-x .

Validžić, Ivana Lj., Abazović, Nadica, Mitrić, Miodrag, Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles" in Journal of Nanoparticle Research, 15, no. 1 (2013),
https://doi.org/10.1007/s11051-012-1347-x . .

TY  - JOUR
AU  - Milošević, Aleksandar S.
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5638
AB  - Within density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.
T2  - Optical Materials
T1  - An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3
VL  - 35
IS  - 10
SP  - 1765
EP  - 1771
DO  - 10.1016/j.optmat.2013.04.033
ER  - 

@article{
author = "Milošević, Aleksandar S. and Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "Within density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.",
journal = "Optical Materials",
title = "An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3",
volume = "35",
number = "10",
pages = "1765-1771",
doi = "10.1016/j.optmat.2013.04.033"
}

Milošević, A. S., Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2013). An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3. in Optical Materials, 35(10), 1765-1771.
https://doi.org/10.1016/j.optmat.2013.04.033

Milošević AS, Lalić MV, Popović ZS, Vukajlović FR. An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3. in Optical Materials. 2013;35(10):1765-1771.
doi:10.1016/j.optmat.2013.04.033 .

Milošević, Aleksandar S., Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3" in Optical Materials, 35, no. 10 (2013):1765-1771,
https://doi.org/10.1016/j.optmat.2013.04.033 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2012
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5013
AB  - Electronic structure and optical properties of copper tungstate CuWO4 were investigated using density functional theory with improved version of exchange potential suggested recently by Tran and Blaha (2009) [7] (TB-mBJ). The calculated band gap value is found to be in excellent agreement with the recent experimental results. The values of the magnetic moments at the Cu sites and O (3) oxygen atomic sites (closest to the Cu2+ ions in antiferromagnetic chains) are in good agreement with experiments also. The principal characteristic of the calculated electronic structure is significant rearrangement of the Cu 3d states near the valence band top as compared to our earlier PBE and PBE + U calculations of the same compound. This fact causes the different optical response of the CuWO4 as well, which is analyzed and interpreted in terms of calculated electronic structure. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of the CuWO4 compound than the standard PBE and PBE + U approaches. (C) 2012 Elsevier B.V. All rights reserved.
T2  - Computational Materials Science
T1  - Electronic structure and optical properties of CuWO4: An ab initio study
VL  - 63
SP  - 163
EP  - 167
DO  - 10.1016/j.commatsci.2012.05.074
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2012",
abstract = "Electronic structure and optical properties of copper tungstate CuWO4 were investigated using density functional theory with improved version of exchange potential suggested recently by Tran and Blaha (2009) [7] (TB-mBJ). The calculated band gap value is found to be in excellent agreement with the recent experimental results. The values of the magnetic moments at the Cu sites and O (3) oxygen atomic sites (closest to the Cu2+ ions in antiferromagnetic chains) are in good agreement with experiments also. The principal characteristic of the calculated electronic structure is significant rearrangement of the Cu 3d states near the valence band top as compared to our earlier PBE and PBE + U calculations of the same compound. This fact causes the different optical response of the CuWO4 as well, which is analyzed and interpreted in terms of calculated electronic structure. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of the CuWO4 compound than the standard PBE and PBE + U approaches. (C) 2012 Elsevier B.V. All rights reserved.",
journal = "Computational Materials Science",
title = "Electronic structure and optical properties of CuWO4: An ab initio study",
volume = "63",
pages = "163-167",
doi = "10.1016/j.commatsci.2012.05.074"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2012). Electronic structure and optical properties of CuWO4: An ab initio study. in Computational Materials Science, 63, 163-167.
https://doi.org/10.1016/j.commatsci.2012.05.074

Lalić MV, Popović ZS, Vukajlović FR. Electronic structure and optical properties of CuWO4: An ab initio study. in Computational Materials Science. 2012;63:163-167.
doi:10.1016/j.commatsci.2012.05.074 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Electronic structure and optical properties of CuWO4: An ab initio study" in Computational Materials Science, 63 (2012):163-167,
https://doi.org/10.1016/j.commatsci.2012.05.074 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2011
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/4219
AB  - Ab initio calculations based on the density-functional theory have been employed to study the electronic and magnetic properties of copper tungstate CuWO4, as well as its optical characteristics in the ultraviolet region, up to 40 eV. The electronic structure around the band gap is dominated by the O p- and the Cu d-states and it is quite different from the recent spin-restricted calculations of the same compound. The most stable antiferromagnetic state and the values of magnetic moments at Cu sites and 0(3) oxygen atomic sites (closest to Cu2+ ions in zigzag antiferromagnetic chains) are in agreement with experiments. The gap is found to be indirect with the acceptable value only after use of the LDA + U rotationally invariant self-consistent full potential linearized augmented plane wave (FP LAPW) approach. The optical spectra are analyzed, compared, and interpreted in terms of calculated band structures. It is shown that absorption process involves significant energy flow from the O ions to the Cu ions. (C) 2010 Elsevier B.V. All rights reserved.
T2  - Computational Materials Science
T1  - Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate
VL  - 50
IS  - 3
SP  - 1179
EP  - 1186
DO  - 10.1016/j.commatsci.2010.11.018
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2011",
abstract = "Ab initio calculations based on the density-functional theory have been employed to study the electronic and magnetic properties of copper tungstate CuWO4, as well as its optical characteristics in the ultraviolet region, up to 40 eV. The electronic structure around the band gap is dominated by the O p- and the Cu d-states and it is quite different from the recent spin-restricted calculations of the same compound. The most stable antiferromagnetic state and the values of magnetic moments at Cu sites and 0(3) oxygen atomic sites (closest to Cu2+ ions in zigzag antiferromagnetic chains) are in agreement with experiments. The gap is found to be indirect with the acceptable value only after use of the LDA + U rotationally invariant self-consistent full potential linearized augmented plane wave (FP LAPW) approach. The optical spectra are analyzed, compared, and interpreted in terms of calculated band structures. It is shown that absorption process involves significant energy flow from the O ions to the Cu ions. (C) 2010 Elsevier B.V. All rights reserved.",
journal = "Computational Materials Science",
title = "Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate",
volume = "50",
number = "3",
pages = "1179-1186",
doi = "10.1016/j.commatsci.2010.11.018"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2011). Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate. in Computational Materials Science, 50(3), 1179-1186.
https://doi.org/10.1016/j.commatsci.2010.11.018

Lalić MV, Popović ZS, Vukajlović FR. Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate. in Computational Materials Science. 2011;50(3):1179-1186.
doi:10.1016/j.commatsci.2010.11.018 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate" in Computational Materials Science, 50, no. 3 (2011):1179-1186,
https://doi.org/10.1016/j.commatsci.2010.11.018 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1999
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2239
AB  - Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed.
T2  - Journal of Physics: Condensed Matter
T1  - Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds
VL  - 11
IS  - 12
SP  - 2513
EP  - 2522
DO  - 10.1088/0953-8984/11/12/006
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1999",
abstract = "Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed.",
journal = "Journal of Physics: Condensed Matter",
title = "Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds",
volume = "11",
number = "12",
pages = "2513-2522",
doi = "10.1088/0953-8984/11/12/006"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1999). Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds. in Journal of Physics: Condensed Matter, 11(12), 2513-2522.
https://doi.org/10.1088/0953-8984/11/12/006

Lalić MV, Popović ZS, Vukajlović FR. Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds. in Journal of Physics: Condensed Matter. 1999;11(12):2513-2522.
doi:10.1088/0953-8984/11/12/006 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds" in Journal of Physics: Condensed Matter, 11, no. 12 (1999):2513-2522,
https://doi.org/10.1088/0953-8984/11/12/006 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1998
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/49
AB  - In this paper we suggest a new scheme for obtaining electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for ali HCP metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). This method is computationally very effective. A comparison with the theoretically most accurate full-potential linear augmented plane wave calculations and experimental values shows very good agreement. According to the investigations presented in this paper. FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds. (C) 1998 Elsevier Science B.V. All rights reserved.
T2  - Physica B: Condensed Matter
T1  - Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals
VL  - 245
IS  - 4
SP  - 376
EP  - 382
EP  - publishedVersion
DO  - 10.1016/S0921-4526(97)00880-6
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1998",
abstract = "In this paper we suggest a new scheme for obtaining electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for ali HCP metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). This method is computationally very effective. A comparison with the theoretically most accurate full-potential linear augmented plane wave calculations and experimental values shows very good agreement. According to the investigations presented in this paper. FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds. (C) 1998 Elsevier Science B.V. All rights reserved.",
journal = "Physica B: Condensed Matter",
title = "Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals",
volume = "245",
number = "4",
pages = "376-382-publishedVersion",
doi = "10.1016/S0921-4526(97)00880-6"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1998). Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals. in Physica B: Condensed Matter, 245(4), 376-382.
https://doi.org/10.1016/S0921-4526(97)00880-6

Lalić MV, Popović ZS, Vukajlović FR. Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals. in Physica B: Condensed Matter. 1998;245(4):376-382.
doi:10.1016/S0921-4526(97)00880-6 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals" in Physica B: Condensed Matter, 245, no. 4 (1998):376-382,
https://doi.org/10.1016/S0921-4526(97)00880-6 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1998
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2132
AB  - In this paper we suggest a new scheme for obtaining electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for ali HCP metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). This method is computationally very effective. A comparison with the theoretically most accurate full-potential linear augmented plane wave calculations and experimental values shows very good agreement. According to the investigations presented in this paper. FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds. (C) 1998 Elsevier Science B.V. All rights reserved.
T2  - Physica B: Condensed Matter
T1  - Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals
VL  - 245
IS  - 4
SP  - 376
EP  - 382
DO  - 10.1016/S0921-4526(97)00880-6
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1998",
abstract = "In this paper we suggest a new scheme for obtaining electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for ali HCP metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). This method is computationally very effective. A comparison with the theoretically most accurate full-potential linear augmented plane wave calculations and experimental values shows very good agreement. According to the investigations presented in this paper. FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds. (C) 1998 Elsevier Science B.V. All rights reserved.",
journal = "Physica B: Condensed Matter",
title = "Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals",
volume = "245",
number = "4",
pages = "376-382",
doi = "10.1016/S0921-4526(97)00880-6"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1998). Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals. in Physica B: Condensed Matter, 245(4), 376-382.
https://doi.org/10.1016/S0921-4526(97)00880-6

Lalić MV, Popović ZS, Vukajlović FR. Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals. in Physica B: Condensed Matter. 1998;245(4):376-382.
doi:10.1016/S0921-4526(97)00880-6 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals" in Physica B: Condensed Matter, 245, no. 4 (1998):376-382,
https://doi.org/10.1016/S0921-4526(97)00880-6 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Cekić, Božidar Đ.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1998
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2160
AB  - The electronic structure and electric field gradient (EFG) of the intermetallic compound Hf2Ni are calculated on the basis of a recently developed first-principles band-structure full-potential (FP) linear-muffin-tin-orbital (LMTO) scheme within the atomic sphere approximation (ASA). The calculated value of the EFG at the I-If sites is in very good agreement with the results obtained by the time-differential perturbed angular correlation (TDPAC) technique used for the experimental study of the EFG at Ta-181 impurity sites in the compound Hf2Ni. The asymmetry parameter eta and the individual contributions to the EFG are discussed. It is shown that various treatments of 4f hafnium electrons have a large influence on the EFG. The formulae for all of the components of the EFG tensor (the contributions from the valence electrons as well as the lattice contribution) are derived and presented also.
T2  - Journal of Physics: Condensed Matter
T1  - Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient
VL  - 10
IS  - 28
SP  - 6285
EP  - 6299
DO  - 10.1088/0953-8984/10/28/010
ER  - 

@article{
author = "Lalić, Milan V. and Cekić, Božidar Đ. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1998",
abstract = "The electronic structure and electric field gradient (EFG) of the intermetallic compound Hf2Ni are calculated on the basis of a recently developed first-principles band-structure full-potential (FP) linear-muffin-tin-orbital (LMTO) scheme within the atomic sphere approximation (ASA). The calculated value of the EFG at the I-If sites is in very good agreement with the results obtained by the time-differential perturbed angular correlation (TDPAC) technique used for the experimental study of the EFG at Ta-181 impurity sites in the compound Hf2Ni. The asymmetry parameter eta and the individual contributions to the EFG are discussed. It is shown that various treatments of 4f hafnium electrons have a large influence on the EFG. The formulae for all of the components of the EFG tensor (the contributions from the valence electrons as well as the lattice contribution) are derived and presented also.",
journal = "Journal of Physics: Condensed Matter",
title = "Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient",
volume = "10",
number = "28",
pages = "6285-6299",
doi = "10.1088/0953-8984/10/28/010"
}

Lalić, M. V., Cekić, B. Đ., Popović, Z. S.,& Vukajlović, F. R.. (1998). Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient. in Journal of Physics: Condensed Matter, 10(28), 6285-6299.
https://doi.org/10.1088/0953-8984/10/28/010

Lalić MV, Cekić BĐ, Popović ZS, Vukajlović FR. Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient. in Journal of Physics: Condensed Matter. 1998;10(28):6285-6299.
doi:10.1088/0953-8984/10/28/010 .

Lalić, Milan V., Cekić, Božidar Đ., Popović, Zoran S., Vukajlović, Filip R., "Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient" in Journal of Physics: Condensed Matter, 10, no. 28 (1998):6285-6299,
https://doi.org/10.1088/0953-8984/10/28/010 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1998
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2173
AB  - In this paper we suggest a new scheme for obtaining the electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for all hcp metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). A comparison with the most accurate full-potential (FP) linear augmented plane wave (LAPW) calculations and experimental values shows very good agreement. According to the investigations presented in this paper, the FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds.
T2  - Solid State Phenomena
T1  - Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method
VL  - 61-2
SP  - 143
EP  - 146
DO  - 10.4028/www.scientific.net/SSP.61-62.143
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1998",
abstract = "In this paper we suggest a new scheme for obtaining the electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for all hcp metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). A comparison with the most accurate full-potential (FP) linear augmented plane wave (LAPW) calculations and experimental values shows very good agreement. According to the investigations presented in this paper, the FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds.",
journal = "Solid State Phenomena",
title = "Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method",
volume = "61-2",
pages = "143-146",
doi = "10.4028/www.scientific.net/SSP.61-62.143"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1998). Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method. in Solid State Phenomena, 61-2, 143-146.
https://doi.org/10.4028/www.scientific.net/SSP.61-62.143

Lalić MV, Popović ZS, Vukajlović FR. Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method. in Solid State Phenomena. 1998;61-2:143-146.
doi:10.4028/www.scientific.net/SSP.61-62.143 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method" in Solid State Phenomena, 61-2 (1998):143-146,
https://doi.org/10.4028/www.scientific.net/SSP.61-62.143 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1998
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2176
AB  - The electronic structure of the Hf2Ni intermetallic compound has been obtained using the first-principle full-potential (FP) linear-muffin- tin-orbital (LMTO) method in the atomic-sphere approximation (ASA). The electric field gradient (EFG) tensor is calculated for both Hf and Ni sites and compared with the experiment. The theoretical results show that the EFG is determined dominantly by the p electrons.
T2  - Solid State Phenomena
T1  - Hf2Ni compound investigation: Electronic structure and electric field gradient
VL  - 61-2
SP  - 155
EP  - 158
DO  - 10.4028/www.scientific.net/SSP.61-62.155
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1998",
abstract = "The electronic structure of the Hf2Ni intermetallic compound has been obtained using the first-principle full-potential (FP) linear-muffin- tin-orbital (LMTO) method in the atomic-sphere approximation (ASA). The electric field gradient (EFG) tensor is calculated for both Hf and Ni sites and compared with the experiment. The theoretical results show that the EFG is determined dominantly by the p electrons.",
journal = "Solid State Phenomena",
title = "Hf2Ni compound investigation: Electronic structure and electric field gradient",
volume = "61-2",
pages = "155-158",
doi = "10.4028/www.scientific.net/SSP.61-62.155"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1998). Hf2Ni compound investigation: Electronic structure and electric field gradient. in Solid State Phenomena, 61-2, 155-158.
https://doi.org/10.4028/www.scientific.net/SSP.61-62.155

Lalić MV, Popović ZS, Vukajlović FR. Hf2Ni compound investigation: Electronic structure and electric field gradient. in Solid State Phenomena. 1998;61-2:155-158.
doi:10.4028/www.scientific.net/SSP.61-62.155 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Hf2Ni compound investigation: Electronic structure and electric field gradient" in Solid State Phenomena, 61-2 (1998):155-158,
https://doi.org/10.4028/www.scientific.net/SSP.61-62.155 . .

TY  - JOUR
AU  - Ivić, Zoran
AU  - Tsironis, Giorgos P.
AU  - Kostić, Dragan
AU  - Lalić, Milan V.
PY  - 1996
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1957
AB  - We study small-polaron self-trapping properties in the two-state molecular crystal model by employing a finite-temperature variational non-adiabatic approach that is an extension to the semiclassical adiabatic Pekar theory. We find two distinct regions in the space of coupling constant versus adiabaticity parameter that are separated by a temperature-dependent critical line. In these regions the response of the lattice to the motion of the particle is quite different. We find conditions that allow for the determination of the character of the motion and the localization transition as a function of the physical parameters of the system and temperature.
T2  - Journal of Physics: Condensed Matter
T1  - Finite-temperature two-state small-polaron dynamics: Averaged Hamiltonian approach
VL  - 8
IS  - 2
SP  - 157
EP  - 167
DO  - 10.1088/0953-8984/8/2/005
ER  - 

@article{
author = "Ivić, Zoran and Tsironis, Giorgos P. and Kostić, Dragan and Lalić, Milan V.",
year = "1996",
abstract = "We study small-polaron self-trapping properties in the two-state molecular crystal model by employing a finite-temperature variational non-adiabatic approach that is an extension to the semiclassical adiabatic Pekar theory. We find two distinct regions in the space of coupling constant versus adiabaticity parameter that are separated by a temperature-dependent critical line. In these regions the response of the lattice to the motion of the particle is quite different. We find conditions that allow for the determination of the character of the motion and the localization transition as a function of the physical parameters of the system and temperature.",
journal = "Journal of Physics: Condensed Matter",
title = "Finite-temperature two-state small-polaron dynamics: Averaged Hamiltonian approach",
volume = "8",
number = "2",
pages = "157-167",
doi = "10.1088/0953-8984/8/2/005"
}

Ivić, Z., Tsironis, G. P., Kostić, D.,& Lalić, M. V.. (1996). Finite-temperature two-state small-polaron dynamics: Averaged Hamiltonian approach. in Journal of Physics: Condensed Matter, 8(2), 157-167.
https://doi.org/10.1088/0953-8984/8/2/005

Ivić Z, Tsironis GP, Kostić D, Lalić MV. Finite-temperature two-state small-polaron dynamics: Averaged Hamiltonian approach. in Journal of Physics: Condensed Matter. 1996;8(2):157-167.
doi:10.1088/0953-8984/8/2/005 .

Ivić, Zoran, Tsironis, Giorgos P., Kostić, Dragan, Lalić, Milan V., "Finite-temperature two-state small-polaron dynamics: Averaged Hamiltonian approach" in Journal of Physics: Condensed Matter, 8, no. 2 (1996):157-167,
https://doi.org/10.1088/0953-8984/8/2/005 . .