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The effect of chalcogen atom on the structural, elastic, and high‐pressure properties of XY compounds (X = La, Ce, Eu, and Y = S, Se, and Te): An ab initio study
Author(s) -
Charifi Z.,
Baaziz H.,
Saeed Y.,
Reshak Ali Hussain,
Soltani F.
Publication year - 2012
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.201147216
Subject(s) - bulk modulus , debye model , lattice constant , chemistry , condensed matter physics , ab initio , crystallite , shear modulus , atom (system on chip) , chalcogen , crystallography , thermodynamics , materials science , physics , diffraction , quantum mechanics , organic chemistry , computer science , embedded system
The B1 (NaCl) and B2 (CsCl) structure of rare‐earth monochalcogenides XY (X = La, Ce, Eu, and Y = S, Se, and Te) were investigated with the full‐potential linearized‐augmented plane wave (FP‐LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants ( C 11 , C 12 , and C 44 ) at zero and high pressure, bulk modulus B , and its pressure derivative and the shear modulus G were evaluated. Further, the numerical estimates of a set of elastic parameters [Young's modulus E , Poisson's ratio ( ν ), Lame's coefficients ( µ , λ )] of the polycrystalline XY (X = La, Ce, Eu, and Y = S, Se, and Te) compounds (in the framework of the Voigt–Reuss–Hill approximation) were performed. The pressures at which these compounds undergo structural phase transition from B1 (NaCl) to B2 (CsCl) phases were calculated. For rare‐earth monochalcogenides XY, the Debye temperature is also estimated from the average sound velocity.