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First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb
Abstract
We use first-principles density functional theory to calculate the phonon frequencies, electron localization lengths, Born effective charges, dielectric response, and conventional electronic structures of the IV-VI chalcogenide series. The goals of our work are twofold: first, to determine the detailed chemical composition of lone pairs and, second, to identify the factors that cause lone pairs to favor high- or low-symmetry environments. Our results show that the traditional picture of cation $s\ensuremath{-}p$ mixing causing localization of the lone pair lobe is incomplete, and instead the p states on the anion also play an important role. In addition these compounds reveal a delicate balance between two competing instabilities---structural distortion and tendency to metallicity---leading, at the same time, to anomalously large Born effective charges as well as large dielectric constants. The magnitude of the LO-TO splitting, which depends on the relative strength of both instabilities, shows a trend consistent with the structural distortions in these compounds.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Ground State of the Electron Gas by a Stochastic Method
Ceperley, D. M., & Alder, B. J. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.566 · Cited by 14,384
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,728
A simple measure of electron localization in atomic and molecular systems
Becke, A. D., & Edgecombe, K. E. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458517 · Cited by 7,145
Andersen, O. K. (1975) · Physical Review B · doi:10.1103/physrevb.12.3060 · Cited by 6,556
Maximally localized generalized Wannier functions for composite energy bands
Marzari, N., & Vanderbilt, D. (1997) · Physical Review B · doi:10.1103/physrevb.56.12847 · Cited by 4,758
Dronskowski, R., & Bloechl, P. E. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100135a014 · Cited by 4,692
Classification of chemical bonds based on topological analysis of electron localization functions
Silvi, B., & Savin, A. (1994) · Nature · doi:10.1038/371683a0 · Cited by 4,393
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Metadata
- Authors
- Waghmare, U. V., Spaldin, N. A., Kandpal, H. C., & Seshadri, R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2003-03-17
- Volume
- 67
- Issue
- 12
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2055464599
- Cited by
- 347
- References
- 26
- FWCI
- 4.28
- Type
- journal article
- Language
- en
- Open access
- closed
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- Waghmare, U. V., Spaldin, N. A., Kandpal, H. C., & Seshadri, R. (2003). First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb. Physical Review B. https://doi.org/10.1103/physrevb.67.125111
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