Ab initio study of the structural, electronic and elastic properties of AgSbTe2, AgSbSe2, Pr3AlC, Ce3AlC, Ce3AlN, La3AlC and La3AlN compounds

作者：Berri S^*; Maouche D; Medkour Y

来源：Physica B: Condensed Matter , 2012, 407(17): 3320-3327.

DOI：10.1016/j.physb.2012.04.011

• Chalcogenides
• Antiperovskite
• Ab initio calculations
• Electronic structure
• Elastic constants

In this paper, we study the structural, electronic and elastic properties of the ternary AgSbTe2, AgSbSe2, Pr3AlC, Ce3AlC, Ce3AlN, La3AlC and La3AlN compounds using the full-potential linearized augmented plane wave (FP-LAPW) scheme and the pseudopotential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). Results are given for the lattice parameters, bulk modulus, and its pressure derivative. The calculated lattice parameters are in good agreement with experimental results. We have determined the full set of first-order elastic constants, shear modulus, Young's modulus and Poisson's ratio of these compounds. Also, we have presented the results of the band structure, densities of states, it is found that this compounds metallic behavior, and a negative gap Gamma -> R for Pr3AlC. The analysis charge densities show that bonding is of covalent-ionic and ionic nature for AgSbSe2 and AgSbTe2 compounds.

• 出版日期2012-9-1