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Title: Electronic structure and properties of AlN
Author: Ruiz Sabín, Eliseo
Álvarez, Santiago (Álvarez Reverter)
Alemany i Cahner, Pere
Keywords: Propietats mecàniques
Estructura electrònica
Mechanical properties
Electronic structure
Issue Date: 1994
Publisher: The American Physical Society
Abstract: The electronic structure of the wurtzite-type phase of aluminum nitride has been investigated by means of periodic ab initio Hartree-Fock calculations. The binding energy, lattice parameters (a,c), and the internal coordinate (u) have been calculated. All structural parameters are in excellent agreement with the experimental data. The electronic structure and bonding in AlN are analyzed by means of density-of-states projections and electron-density maps. The calculated values of the bulk modulus, its pressure derivative, the optical-phonon frequencies at the center of the Brillouin zone, and the full set of elastic constants are in good agreement with the experimental data.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1994, vol. 49, núm. 11, p. 7115-7123.
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Ciència dels Materials i Química Física)

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