Structural, electronic and elastic properties of the new ternary alkali metal chalcogenides KLiX (X = S, Se and Te)

Computational Materials Science

Volumn 61, Issue , 2012, Pages 206-212

  Seddik, T ^a   Khenata, R ^a   Bouhemadou, A ^b   Rached, D ^c   Varshney, Dinesh ^d   Bin Omran, S ^e  

^a UNIVERSITÉ DE MASCARA   (Algeria)

^b FERHAT ABBAS UNIVERSITY   (Algeria)

^c UNIVERSITY OF SIDI BEL ABBES   (Algeria)

^d DEVI AHILYA UNIVERSITY   (India)

^e KING SAUD UNIVERSITY   (Saudi Arabia)

Author keywords

A. Alkali metal chalcogenides; B. FP L APW + lo method; D. Elastic constants; D. Electronic properties; D. Structural properties

Indexed keywords

AUGMENTED PLANE WAVES; B. FP-L/APW + LO METHOD; CHALCOGEN ATOMS; ELASTIC PROPERTIES; ELECTRONIC BAND STRUCTURE; EXCHANGE-CORRELATION POTENTIAL; EXPERIMENTAL CONFIRMATION; EXPERIMENTAL DATA; GENERALIZED GRADIENT APPROXIMATIONS; LOCAL ORBITALS; METAL CHALCOGENIDE; POISSON'S RATIO; POLYCRYSTALLINE; STRUCTURAL PARAMETER; THEORETICAL PREDICTION; TOTAL ENERGY; YOUNG'S MODULUS;

ALKALI METALS; DEBYE TEMPERATURE; ELASTIC CONSTANTS; ELASTIC MODULI; ELASTICITY; ELECTRONIC DENSITY OF STATES; ENERGY GAP; FRACTURE MECHANICS;

ELECTRONIC PROPERTIES;

EID: 84860534741     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.04.020     Document Type: Article

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