"281080" . "The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange-correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S. Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus. Young's modulus, Poisson's ratio and Lame's coefficients are estimated in framework of Voigt-Reuss-Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these co" . "The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange-correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S. Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus. Young's modulus, Poisson's ratio and Lame's coefficients are estimated in framework of Voigt-Reuss-Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these co"@en . "1"^^ . . "Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide" . "Computational Materials Science" . "RIV/60076658:12640/10:00012455" . "Reshak, Ali Hussain" . "Semari, F." . . . "0927-0256" . "NL - Nizozemsko" . "Yttrium chalcogenides; Ab initio calculation; FP-APW plus lo; Structural properties; Phase transition; Elastic constants"@en . "2" . "Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide"@en . . "6"^^ . "Reshak, Ali Hussain" . . "Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide" . "12640" . . "000281025900025" . . "Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide"@en . "RIV/60076658:12640/10:00012455!RIV11-MSM-12640___" . "Khenata, R." . "Seddik, T." . . "Bouhemadou, A." . . "49" . . . "6"^^ . . . "[0F4B9734C06C]" . "I" . . . . "Amrani, B." .