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Linearized augmented plane wave electronic structure calculations for MgO and CaO

Publication ,  Journal Article
Mehl, MJ; Cohen, RE; Krakauer, H
Published in: Journal of Geophysical Research
January 1, 1988

We present full-potential self-consistent linearized augmented plane wave calculations for the electronic structure and total energy of MgO and CaO, within the local density approximation. Calculated equilibrium properties are in good agreement with experiment. We also consider the transition from the low-pressure sodium chloride (B1) structure to the high-pressure cesium chloride (B2) structure for MgO and CaO and the transition to the NiAs (B8) structures for MgO. -from Authors

Duke Scholars

Published In

Journal of Geophysical Research

DOI

ISSN

0148-0227

Publication Date

January 1, 1988

Volume

93

Issue

B7

Start / End Page

8009 / 8022

Related Subject Headings

  • Meteorology & Atmospheric Sciences
 

Citation

APA
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MLA
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Mehl, M. J., Cohen, R. E., & Krakauer, H. (1988). Linearized augmented plane wave electronic structure calculations for MgO and CaO. Journal of Geophysical Research, 93(B7), 8009–8022. https://doi.org/10.1029/JB093iB07p08009
Mehl, M. J., R. E. Cohen, and H. Krakauer. “Linearized augmented plane wave electronic structure calculations for MgO and CaO.” Journal of Geophysical Research 93, no. B7 (January 1, 1988): 8009–22. https://doi.org/10.1029/JB093iB07p08009.
Mehl MJ, Cohen RE, Krakauer H. Linearized augmented plane wave electronic structure calculations for MgO and CaO. Journal of Geophysical Research. 1988 Jan 1;93(B7):8009–22.
Mehl, M. J., et al. “Linearized augmented plane wave electronic structure calculations for MgO and CaO.” Journal of Geophysical Research, vol. 93, no. B7, Jan. 1988, pp. 8009–22. Scopus, doi:10.1029/JB093iB07p08009.
Mehl MJ, Cohen RE, Krakauer H. Linearized augmented plane wave electronic structure calculations for MgO and CaO. Journal of Geophysical Research. 1988 Jan 1;93(B7):8009–8022.

Published In

Journal of Geophysical Research

DOI

ISSN

0148-0227

Publication Date

January 1, 1988

Volume

93

Issue

B7

Start / End Page

8009 / 8022

Related Subject Headings

  • Meteorology & Atmospheric Sciences