Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC

Computational Materials Science

Volumn 47, Issue 2, 2009, Pages 491-500

  Kanoun, M B ^a   Goumri Said, S ^a   Reshak, A H ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

Author keywords

Ab initio; Ceramic max; Elastic constants; Electronic description; Mechanical stability; Optical properties

Indexed keywords

AB-INITIO; BONDING PROPERTY; CALCULATION OF DENSITY; CERAMIC MAX; CHEMICAL BONDINGS; CONDUCTION MECHANISM; DIELECTRIC TENSORS; ELASTIC PARAMETERS; ELASTIC STIFFNESS; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; GEOMETRICAL OPTIMIZATION; LINEAR OPTICAL PROPERTIES; MAX PHASIS; OPTICAL SPECTRA; PLANE WAVE; PSEUDOPOTENTIALS; SHEAR MODULUS; STRUCTURAL PARAMETER; THEORETICAL STUDY; UNIT CELLS;

CERAMIC MATERIALS; CHEMICAL BONDS; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELECTRONIC STRUCTURE; HAFNIUM; MECHANICAL PROPERTIES; MECHANICAL STABILITY; NIOBIUM; SYSTEM STABILITY; TIN; ZIRCONIUM;

OPTICAL PROPERTIES;

EID: 70449622720     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.09.015     Document Type: Article

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