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Crystal band structure from the embedded cluster. / Boyko, M.A.; Abarenkov, I.V.

Crystal band structure from the embedded cluster. 2013. p. 1877-1883.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research

Harvard

Boyko, MA & Abarenkov, IV 2013, Crystal band structure from the embedded cluster. in Crystal band structure from the embedded cluster. pp. 1877-1883. https://doi.org/10.1002/qua.24410

APA

Boyko, M. A., & Abarenkov, I. V. (2013). Crystal band structure from the embedded cluster. In Crystal band structure from the embedded cluster (pp. 1877-1883) https://doi.org/10.1002/qua.24410

Vancouver

Boyko MA, Abarenkov IV. Crystal band structure from the embedded cluster. In Crystal band structure from the embedded cluster. 2013. p. 1877-1883 https://doi.org/10.1002/qua.24410

Author

Boyko, M.A. ; Abarenkov, I.V. / Crystal band structure from the embedded cluster. Crystal band structure from the embedded cluster. 2013. pp. 1877-1883

BibTeX

@inproceedings{5cd227abf0854904aef5dd232b28d005,
title = "Crystal band structure from the embedded cluster",
abstract = "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.",
keywords = "crystal electronic structure, crystal band structure, cluster electronic structure, embedding potential",
author = "M.A. Boyko and I.V. Abarenkov",
year = "2013",
doi = "10.1002/qua.24410",
language = "English",
pages = "1877--1883",
booktitle = "Crystal band structure from the embedded cluster",

}

RIS

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