Browsing Center of Excellence for Geopolymer and Green Technology (CEGEOGTECH) (Articles) by Subject "FP-LAPW"
Now showing items 1-2 of 2
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External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
(Elsevier B.V., 2013)The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: ... -
Insulator to metal transition and optical response of CsCl under pressure
(World Scientific Publishing Company, 2014-03)First principle calculations on cesium chloride (CsCl) compound have been performed using state of the art full potential linearized augmented plane wave (FP-LAPW) method. Calculated structural parameters are found in ...