FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients
Апстракт
A detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf2Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.
Кључне речи:
Hf2Ni / density functional theory / electronic structure / electric field gradientИзвор:
Journal of the Physical Society of Japan, 2004, 73, 8, 2158-2163
DOI: 10.1143/JPSJ.73.2158
ISSN: 0031-9015
WoS: 000223630900025
Scopus: 2-s2.0-20044379826
Колекције
Институција/група
VinčaTY - JOUR AU - Koteski, Vasil J. AU - Ivanović, Nenad AU - Cekić, Božidar Đ. AU - Milošević, Zoran PY - 2004 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2799 AB - A detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf2Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results. T2 - Journal of the Physical Society of Japan T1 - FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients VL - 73 IS - 8 SP - 2158 EP - 2163 DO - 10.1143/JPSJ.73.2158 ER -
@article{ author = "Koteski, Vasil J. and Ivanović, Nenad and Cekić, Božidar Đ. and Milošević, Zoran", year = "2004", abstract = "A detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf2Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.", journal = "Journal of the Physical Society of Japan", title = "FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients", volume = "73", number = "8", pages = "2158-2163", doi = "10.1143/JPSJ.73.2158" }
Koteski, V. J., Ivanović, N., Cekić, B. Đ.,& Milošević, Z.. (2004). FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients. in Journal of the Physical Society of Japan, 73(8), 2158-2163. https://doi.org/10.1143/JPSJ.73.2158
Koteski VJ, Ivanović N, Cekić BĐ, Milošević Z. FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients. in Journal of the Physical Society of Japan. 2004;73(8):2158-2163. doi:10.1143/JPSJ.73.2158 .
Koteski, Vasil J., Ivanović, Nenad, Cekić, Božidar Đ., Milošević, Zoran, "FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients" in Journal of the Physical Society of Japan, 73, no. 8 (2004):2158-2163, https://doi.org/10.1143/JPSJ.73.2158 . .