Ab-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phases
Апстракт
A detailed theoretical study of the structure, electronic properties and electric field gradients (EFG) of the HfAl2 and ZrAl2 Laves phases is presented. Using all-electron augmented plane waves plus local orbitals (APW + lo) formalism, the equilibrium volumes, bulk moduli and EFGs for the two compounds are calculated. The obtained results are compared with the available experimental and theoretical data. Better agreement with the experimental data is found by employing supercell, calculations with Ta and Cd impurities. (c) 2007 Elsevier B.V. All rights reserved.
Кључне речи:
HfAl2 / ZrAl2 / electric field gradient / augmented plane waveИзвор:
Computational Materials Science, 2007, 41, 2, 164-167
DOI: 10.1016/j.commatsci.2007.03.009
ISSN: 0927-0256
WoS: 000251594100006
Scopus: 2-s2.0-35948988090
Колекције
Институција/група
VinčaTY - JOUR AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. AU - Cekić, Božidar Đ. AU - Umićević, Ana PY - 2007 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3330 AB - A detailed theoretical study of the structure, electronic properties and electric field gradients (EFG) of the HfAl2 and ZrAl2 Laves phases is presented. Using all-electron augmented plane waves plus local orbitals (APW + lo) formalism, the equilibrium volumes, bulk moduli and EFGs for the two compounds are calculated. The obtained results are compared with the available experimental and theoretical data. Better agreement with the experimental data is found by employing supercell, calculations with Ta and Cd impurities. (c) 2007 Elsevier B.V. All rights reserved. T2 - Computational Materials Science T1 - Ab-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phases VL - 41 IS - 2 SP - 164 EP - 167 DO - 10.1016/j.commatsci.2007.03.009 ER -
@article{ author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Cekić, Božidar Đ. and Umićević, Ana", year = "2007", abstract = "A detailed theoretical study of the structure, electronic properties and electric field gradients (EFG) of the HfAl2 and ZrAl2 Laves phases is presented. Using all-electron augmented plane waves plus local orbitals (APW + lo) formalism, the equilibrium volumes, bulk moduli and EFGs for the two compounds are calculated. The obtained results are compared with the available experimental and theoretical data. Better agreement with the experimental data is found by employing supercell, calculations with Ta and Cd impurities. (c) 2007 Elsevier B.V. All rights reserved.", journal = "Computational Materials Science", title = "Ab-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phases", volume = "41", number = "2", pages = "164-167", doi = "10.1016/j.commatsci.2007.03.009" }
Belošević-Čavor, J., Koteski, V. J., Cekić, B. Đ.,& Umićević, A.. (2007). Ab-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phases. in Computational Materials Science, 41(2), 164-167. https://doi.org/10.1016/j.commatsci.2007.03.009
Belošević-Čavor J, Koteski VJ, Cekić BĐ, Umićević A. Ab-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phases. in Computational Materials Science. 2007;41(2):164-167. doi:10.1016/j.commatsci.2007.03.009 .
Belošević-Čavor, Jelena, Koteski, Vasil J., Cekić, Božidar Đ., Umićević, Ana, "Ab-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phases" in Computational Materials Science, 41, no. 2 (2007):164-167, https://doi.org/10.1016/j.commatsci.2007.03.009 . .