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Ab initiolattice dynamics of BN and AlN: Covalent versus ionic forces
Abstract
We report first-principles calculations of the structural, lattice-dynamical, and dielectric properties for zinc-blende and wurtzite BN and AlN. The ground-state properties, i.e., the lattice constants, the bulk moduli, the ionicity factors of the chemical bonds, and the elastic constants, are calculated using a plane-wave-pseudopotential method within the density-functional theory. A linear-response approach to the density-functional theory is used to derive the Born effective charges, the high-frequency dielectric constants, and the phonon frequencies and eigenvectors. The different behavior of the structural and lattice-dynamical properties of BN and AlN is discussed in terms of the different ionicities, strengths of the covalent bonds, and the atomic masses. Our results are in excellent agreement with the experimental data available.
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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
Cited by
Phonon dispersion and Raman scattering in hexagonal GaN and AlN
Davydov, V. Y., Kitaev, Y. E., Goncharuk, I. N., Smirnov, A. N., Graul, J., Semchinova, O., Uffmann, D., Smirnov, M. B., Mirgorodsky, A. P., & Evarestov, R. A. (1998) · Physical Review B · doi:10.1103/physrevb.58.12899 · Cited by 836
Resonant Raman scattering in cubic and hexagonal boron nitride
Reich, S., Ferrari, A. C., Arenal, R., Loiseau, A., Bello, I., & Robertson, J. (2005) · Physical Review B · doi:10.1103/physrevb.71.205201 · Cited by 437
Ab initiocalculation of the lattice dynamics and phase diagram of boron nitride
Kern, G., Kresse, G., & Hafner, J. (1999) · Physical Review B · doi:10.1103/physrevb.59.8551 · Cited by 419
Metadata
- Authors
- Karch, K., & Bechstedt, F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1997-09-15
- Volume
- 56
- Issue
- 12
- Pages
- 7404-7415
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2003618867
- Cited by
- 261
- References
- 1
- FWCI
- 8.82
- Type
- journal article
- Language
- en
- Open access
- closed
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