Результаты исследований: Публикации в книгах, отчётах, сборниках, трудах конференций › статья в сборнике материалов конференции › научная
Crystal band structure from the embedded cluster. / Boyko, M.A.; Abarenkov, I.V.
Crystal band structure from the embedded cluster. 2013. стр. 1877-1883.Результаты исследований: Публикации в книгах, отчётах, сборниках, трудах конференций › статья в сборнике материалов конференции › научная
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TY - GEN
T1 - Crystal band structure from the embedded cluster
AU - Boyko, M.A.
AU - Abarenkov, I.V.
PY - 2013
Y1 - 2013
N2 - The embedded cluster method for ion–covalent crystal band structure calculations is proposed. This method uses the results of embedded cluster electronic structure calculations within one-determinant Hartree–Fock approximations. The band structure of high-temperature cubic phase ZrO2 crystal is calculated and found to be in good agreement with calculations in the literature, which applied periodic boundary conditions at the same theory level.
AB - The embedded cluster method for ion–covalent crystal band structure calculations is proposed. This method uses the results of embedded cluster electronic structure calculations within one-determinant Hartree–Fock approximations. The band structure of high-temperature cubic phase ZrO2 crystal is calculated and found to be in good agreement with calculations in the literature, which applied periodic boundary conditions at the same theory level.
KW - crystal electronic structure
KW - crystal band structure
KW - cluster electronic structure
KW - embedding potential
U2 - 10.1002/qua.24410
DO - 10.1002/qua.24410
M3 - Conference contribution
SP - 1877
EP - 1883
BT - Crystal band structure from the embedded cluster
ER -
ID: 7377349