Effects of Na, Mg and Al substitution in hypothetical superconducting Be 2 B | Zendy

Kadri M. T. | Zendy; Heciri D. | Zendy; Derradji N. E. | Zendy; Belfarhi B. | Zendy; Belkhir H. | Zendy

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Effects of Na, Mg and Al substitution in hypothetical superconducting Be 2 B

Author(s) -

Kadri M. T.,

Heciri D.,

Derradji N. E.,

Belfarhi B.,

Belkhir H.

Publication year - 2008

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.200844153

Subject(s) - ternary operation , lattice constant , bulk modulus , superconductivity , chemistry , condensed matter physics , local density approximation , charge density , electronic band structure , beryllium , density of states , density functional theory , plane wave , substitution (logic) , lattice (music) , computational chemistry , physics , quantum mechanics , diffraction , organic chemistry , programming language , computer science , acoustics

A theoretical study of the structural and electronic properties of the beryllium semiboride Be 2 B 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 Be 2 B 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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