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Elastic and electronic properties of fluorite‐like boride Be 2 B and its ternary compounds XBeB (X = Na, Mg, Al) from first principles
Author(s) -
Kadri M. T.,
Derradji N. E.,
Belkhir H.
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945232
Subject(s) - boride , debye model , bulk modulus , ternary operation , lattice constant , materials science , density functional theory , thermodynamics , elastic modulus , electronic structure , anisotropy , plane wave , condensed matter physics , computational chemistry , chemistry , diffraction , composite material , physics , optics , computer science , programming language
We present first‐principles calculations of the structural, elastic and electronic properties of the semi‐boride Be 2 B and its ternary compounds, using first principles full‐potential linearized augmented plane wave calculations with density functional theory in the local density approximation. The basic physical properties, in particular lattice constant, bulk modulus, elastic constants C ij and electronic structure, are calculated and compared with the available experimental data. In order to gain some further information on the mechanical properties, we have also calculated the Young's modulus, Poison's ratio ( ν ), anisotropy factor ( A ), sound velocities and Debye temperature for Be 2 B, NaBeB, MgBeB and AlBeB. This is the first quantitative theoretical prediction of the elastic properties of these boride compounds, and it still awaits experimental confirmation.