Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound
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Autori
Umićević, AnaBelošević-Čavor, Jelena
Koteski, Vasil J.
Cekić, Božidar Đ.
Ivanovski, Valentin N.
Članak u časopisu
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr2Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound.
Ključne reči:
Electric field gradient / APW plus LO / Zr2NiIzvor:
International Journal of Materials Research, 2009, 100, 9, 1239-1241Napomena:
- 11th International Symposium on Physics of Materials (ISPMA), Aug 24-28, 2008, Charles Univ, Fac Math and Phys, Prague, Czech Republic
DOI: 10.3139/146.110179
ISSN: 1862-5282
WoS: 000270671600020
Scopus: 2-s2.0-77952072797
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Umićević, Ana AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. AU - Cekić, Božidar Đ. AU - Ivanovski, Valentin N. PY - 2009 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6838 AB - A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr2Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound. T2 - International Journal of Materials Research T1 - Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound VL - 100 IS - 9 SP - 1239 EP - 1241 DO - 10.3139/146.110179 ER -
@article{ author = "Umićević, Ana and Belošević-Čavor, Jelena and Koteski, Vasil J. and Cekić, Božidar Đ. and Ivanovski, Valentin N.", year = "2009", abstract = "A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr2Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound.", journal = "International Journal of Materials Research", title = "Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound", volume = "100", number = "9", pages = "1239-1241", doi = "10.3139/146.110179" }
Umićević, A., Belošević-Čavor, J., Koteski, V. J., Cekić, B. Đ.,& Ivanovski, V. N.. (2009). Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound. in International Journal of Materials Research, 100(9), 1239-1241. https://doi.org/10.3139/146.110179
Umićević A, Belošević-Čavor J, Koteski VJ, Cekić BĐ, Ivanovski VN. Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound. in International Journal of Materials Research. 2009;100(9):1239-1241. doi:10.3139/146.110179 .
Umićević, Ana, Belošević-Čavor, Jelena, Koteski, Vasil J., Cekić, Božidar Đ., Ivanovski, Valentin N., "Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound" in International Journal of Materials Research, 100, no. 9 (2009):1239-1241, https://doi.org/10.3139/146.110179 . .