Effects of Na,Mg and Al substitution in hypothetical superconducting Be₂B

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. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)