A theoretical study of the structural and electronic properties of the beryllium semiboride Be2B and its ternary phases (AlBeB, NaBeB and MgBeB) is presented using the full‐potential linearized augmented plane wave method. Exchange and correlation effects are treated within the Perdew–Wang local density approximation and the Perdew–Burke–Ernzerhof generalized gradient approximation. Results are given for lattice constant and bulk modulus and its pressure derivative. Band structure, density of states and charge density are also given. We also have examined the possibility of modifying the band structure of Be2B via partial substitution of Al, Mg and Na for Be, in order to predict possible superconductive properties for these compounds. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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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 (n), 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.

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