First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants
Apstrakt
We present first principles calculations of the electric field gradients (EFGs) in the pure cubic, tetragonal and orthorhombic phases of HfV2 and in the cubic phase of ZrV2. Band structure calculations of orthorhombic and tetragonal HfV2 are presented for the first time. EFGs are also calculated on the inserted Ta and Cd probe atoms, and results are compared with the existing experimental data from time differential perturbed angular correlations and nuclear magnetic resonance measurements. By this comparison, it was possible to determine the exact space group and crystallographic positions of orthorhombic HfV2, and the site preferences of the Ta and Cd probe atoms. We have also confirmed that the measured nonzero EFG in the Ta-doped cubic HfV2 structure originates from the displacement of Ta atoms from their equilibrium positions in the cubic environment. (C) 2012 Elsevier Ltd. All rights reserved.
Ključne reči:
Laves phases / Electronic structure of metals and alloys / Defects: point defects / Site occupancy / Electronic structure, calculationIzvor:
Intermetallics, 2013, 32, 90-95Finansiranje / projekti:
- Istraživanje intermetalika i poluprovodnika i moguća primena u obnovljivim izvorima energije (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1016/j.intermet.2012.07.021
ISSN: 0966-9795; 1879-0216
WoS: 000313145500014
Scopus: 2-s2.0-84867091542
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Radaković, Jana AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. PY - 2013 UR - https://vinar.vin.bg.ac.rs/handle/123456789/5250 AB - We present first principles calculations of the electric field gradients (EFGs) in the pure cubic, tetragonal and orthorhombic phases of HfV2 and in the cubic phase of ZrV2. Band structure calculations of orthorhombic and tetragonal HfV2 are presented for the first time. EFGs are also calculated on the inserted Ta and Cd probe atoms, and results are compared with the existing experimental data from time differential perturbed angular correlations and nuclear magnetic resonance measurements. By this comparison, it was possible to determine the exact space group and crystallographic positions of orthorhombic HfV2, and the site preferences of the Ta and Cd probe atoms. We have also confirmed that the measured nonzero EFG in the Ta-doped cubic HfV2 structure originates from the displacement of Ta atoms from their equilibrium positions in the cubic environment. (C) 2012 Elsevier Ltd. All rights reserved. T2 - Intermetallics T1 - First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants VL - 32 SP - 90 EP - 95 DO - 10.1016/j.intermet.2012.07.021 ER -
@article{ author = "Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.", year = "2013", abstract = "We present first principles calculations of the electric field gradients (EFGs) in the pure cubic, tetragonal and orthorhombic phases of HfV2 and in the cubic phase of ZrV2. Band structure calculations of orthorhombic and tetragonal HfV2 are presented for the first time. EFGs are also calculated on the inserted Ta and Cd probe atoms, and results are compared with the existing experimental data from time differential perturbed angular correlations and nuclear magnetic resonance measurements. By this comparison, it was possible to determine the exact space group and crystallographic positions of orthorhombic HfV2, and the site preferences of the Ta and Cd probe atoms. We have also confirmed that the measured nonzero EFG in the Ta-doped cubic HfV2 structure originates from the displacement of Ta atoms from their equilibrium positions in the cubic environment. (C) 2012 Elsevier Ltd. All rights reserved.", journal = "Intermetallics", title = "First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants", volume = "32", pages = "90-95", doi = "10.1016/j.intermet.2012.07.021" }
Radaković, J., Belošević-Čavor, J.,& Koteski, V. J.. (2013). First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants. in Intermetallics, 32, 90-95. https://doi.org/10.1016/j.intermet.2012.07.021
Radaković J, Belošević-Čavor J, Koteski VJ. First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants. in Intermetallics. 2013;32:90-95. doi:10.1016/j.intermet.2012.07.021 .
Radaković, Jana, Belošević-Čavor, Jelena, Koteski, Vasil J., "First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants" in Intermetallics, 32 (2013):90-95, https://doi.org/10.1016/j.intermet.2012.07.021 . .