The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
High-pressure lattice dynamics and thermoelasticity of MgO
Abstract
We present an ab initio study of the thermoelastic properties of MgO over a wide range of pressure and temperature. Phonon dispersions for equilibrium and strained configurations are obtained from density-functional perturbation theory. They are used to calculate thermodynamical potentials within the quasiharmonic approximation and several derived quantities of physical interest without further approximations. These include the temperature dependence of individual elastic constants at high pressures. Extensive and successful comparisons with experimental data demonstrate that the quasiharmonic approximation combined with ab initio phonon calculations provides an important theoretical approach for exploring thermodynamical properties of materials over a considerable pressure-temperature regime.
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Citations
Cites
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
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
Thermophysical Properties of Matter
Touloukian, Y. S. (1995) · CERN Document Server (European Organization for Nuclear Research) · Cited by 3,282
Green’s-function approach to linear response in solids
Baroni, S., Giannozzi, P., & Testa, A. (1987) · Physical Review Letters · doi:10.1103/physrevlett.58.1861 · Cited by 2,109
Self-citationAb initio calculation of phonon dispersions in semiconductors
Giannozzi, P., de Gironcoli, S., Pavone, P., & Baroni, S. (1991) · Physical Review B · doi:10.1103/physrevb.43.7231 · Cited by 1,914
Self-citationHigh-Pressure Research in Geophysics
(1982) · Springer eBooks · doi:10.1007/978-94-009-7867-6 · Cited by 615
Lattice dynamics of magnesium oxide
Sangster, M. J. L., Peckham, G., & Saunderson, D. H. (1970) · Journal of Physics C: Solid State Physics · doi:10.1088/0022-3719/3/5/017 · Cited by 271
Equations of state of MgO and ε Fe under static pressure conditions
Mao, H., & Bell, P. M. (1979) · Journal of Geophysical Research Atmospheres · doi:10.1029/jb084ib09p04533 · Cited by 239
Temperature coefficients of elastic constants of single crystal MgO between 80 and 1,300 K
Sumino, Y., Anderson, O. L., & Suzuki, I. (1983) · Physics and Chemistry of Minerals · doi:10.1007/bf00309468 · Cited by 210
Cited by
Yao, C., Wu, Z., Zou, F., & Sun, W. (2018) · Geochemistry, Geophysics, Geosystems · doi:10.1029/2017gc007396 · Cited by 29
Metadata
- Authors
- Karki, B. B., Wentzcovitch, R. M., de Gironcoli, S., & Baroni, S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2000-04-01
- Volume
- 61
- Issue
- 13
- Pages
- 8793-8800
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2063864058
- Cited by
- 320
- References
- 9
- FWCI
- 6.57
- Type
- journal article
- Language
- en
- Open access
- closed
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- Karki, B. B., Wentzcovitch, R. M., de Gironcoli, S., & Baroni, S. (2000). High-pressure lattice dynamics and thermoelasticity of MgO. Physical Review B. https://doi.org/10.1103/physrevb.61.8793
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