Structural, Chemical Bonding, Electronic and Magnetic Properties of XY3 (X = Al, Ga and Y = V, Nb, Cr, Mo) Compounds
R. Hafeez a, G. Murtazaa, R. Khenata b, Kin Mun Wong c, S. Naeem a, M.N. Khalid a, Z.A. Alahmed d and S. Bin Omran d
aMaterials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
bLPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
cInstitut für Physik and IMN MacroNano® (ZIK), Technische Universität Ilmenau, Prof. Schmidt-Str. 26, Ilmenau 98693, Germany
dDepartment of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
Received: August 18, 2013
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The metallic behavior of the band gap of intermetallic compounds has large applications in superconductivity, nickel-metal hydrides batteries, semiconductors, and heating materials. The presence of transition elements makes them more attractive for magnetic applications. In this work we studied the structural, electronic, chemical bonding, and magnetic properties of binary intermetallic compounds XY3 (X = Al, Ga and Y = V, Nb, Cr, Mo). These compounds were investigated by using full potential linearized augmented plane wave plus local orbitals method. The exchange correlation potential of generalized gradient is used. Our calculated lattice constants are in good agreement with experimental values. The band structures of these compounds are purely overlapping across the Fermi level. The bonding is mainly covalent in these compounds. The density of states of the compounds shows that the major contribution arises from d-states of anions. The investigation carried out shows that the most of these compounds have ferromagnetic nature, while few are diamagnetic. On the basis of this study it is expected that these compounds can be used as a best moulds for future study on similar compounds.

DOI: 10.12693/APhysPolA.127.770
PACS numbers: 71.15.Ap, 71.20.-b