Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound
Апстракт
Using the full-potential linearized augmented plane-wave method, we have calculated the electronic structure of the intermetallic compound Hf2Rh and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Rh) in its lattice. The calculated result -24.7 x 10(21) V/m(2) for Hf 48f position is in reasonable agreement with the earlier reported experimental data, obtained from time-differential perturbed angular correlation measurements, but the calculated EFG at Hf 16c, -2.8 x 10(21) V/m2, is about two times smaller than the experimental one. In order to improve the agreement with experimental data, we performed the supercell calculations with Ta impurity, including the lattice relaxation. The possible mechanisms of formation of the EFGs at these sites are analyzed and discussed. (C) 2006 Elsevier B.V. All rights reserved.
Кључне речи:
intermetallics / ab initio calculations / Hf2Rh / electric field gradientИзвор:
Materials Science and Engineering. A: Structural Materials Properties Microst, 2007, 462, 1-2, 294-296Напомена:
- International Symposium on Physics of Materials (ISPMA), Aug 30-Sep 02, 2005, Prague, Czech Republic
DOI: 10.1016/j.msea.2006.02.460
ISSN: 0921-5093
WoS: 000247038300054
Scopus: 2-s2.0-34247474003
Колекције
Институција/група
VinčaTY - JOUR AU - Belošević-Čavor, Jelena AU - Cekić, Božidar Đ. AU - Koteski, Vasil J. AU - Umićević, Ana PY - 2007 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6664 AB - Using the full-potential linearized augmented plane-wave method, we have calculated the electronic structure of the intermetallic compound Hf2Rh and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Rh) in its lattice. The calculated result -24.7 x 10(21) V/m(2) for Hf 48f position is in reasonable agreement with the earlier reported experimental data, obtained from time-differential perturbed angular correlation measurements, but the calculated EFG at Hf 16c, -2.8 x 10(21) V/m2, is about two times smaller than the experimental one. In order to improve the agreement with experimental data, we performed the supercell calculations with Ta impurity, including the lattice relaxation. The possible mechanisms of formation of the EFGs at these sites are analyzed and discussed. (C) 2006 Elsevier B.V. All rights reserved. T2 - Materials Science and Engineering. A: Structural Materials Properties Microst T1 - Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound VL - 462 IS - 1-2 SP - 294 EP - 296 DO - 10.1016/j.msea.2006.02.460 ER -
@article{ author = "Belošević-Čavor, Jelena and Cekić, Božidar Đ. and Koteski, Vasil J. and Umićević, Ana", year = "2007", abstract = "Using the full-potential linearized augmented plane-wave method, we have calculated the electronic structure of the intermetallic compound Hf2Rh and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Rh) in its lattice. The calculated result -24.7 x 10(21) V/m(2) for Hf 48f position is in reasonable agreement with the earlier reported experimental data, obtained from time-differential perturbed angular correlation measurements, but the calculated EFG at Hf 16c, -2.8 x 10(21) V/m2, is about two times smaller than the experimental one. In order to improve the agreement with experimental data, we performed the supercell calculations with Ta impurity, including the lattice relaxation. The possible mechanisms of formation of the EFGs at these sites are analyzed and discussed. (C) 2006 Elsevier B.V. All rights reserved.", journal = "Materials Science and Engineering. A: Structural Materials Properties Microst", title = "Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound", volume = "462", number = "1-2", pages = "294-296", doi = "10.1016/j.msea.2006.02.460" }
Belošević-Čavor, J., Cekić, B. Đ., Koteski, V. J.,& Umićević, A.. (2007). Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound. in Materials Science and Engineering. A: Structural Materials Properties Microst, 462(1-2), 294-296. https://doi.org/10.1016/j.msea.2006.02.460
Belošević-Čavor J, Cekić BĐ, Koteski VJ, Umićević A. Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound. in Materials Science and Engineering. A: Structural Materials Properties Microst. 2007;462(1-2):294-296. doi:10.1016/j.msea.2006.02.460 .
Belošević-Čavor, Jelena, Cekić, Božidar Đ., Koteski, Vasil J., Umićević, Ana, "Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound" in Materials Science and Engineering. A: Structural Materials Properties Microst, 462, no. 1-2 (2007):294-296, https://doi.org/10.1016/j.msea.2006.02.460 . .