First-principle studies of Ca– X ( X=Si,Ge,Sn,Pb) intermetallic compounds

The structural properties, elastic properties, heats of formation, electronic structures, and densities of states of 20 intermetallic compounds in the Ca– X ( X=Si, Ge, Sn, Pb) systems have been systematically investigated by using first-principle calculations. Our computational results indicated th...

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Veröffentlicht in:	Journal of solid state chemistry 2010-01, Vol.183 (1), p.136-143
Hauptverfasser:	Yang, Zhiwen, Shi, Dongmin, Wen, Bin, Melnik, Roderick, Yao, Shan, Li, Tingju
Format:	Artikel
Sprache:	eng
Schlagworte:	ALKALINE EARTH METAL COMPOUNDS ALLOYS Band structures CALCIUM ALLOYS CALCIUM COMPOUNDS CALCIUM SILICIDES Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Elastic properties ELASTICITY Elasticity, elastic constants Electron states ELECTRONIC STRUCTURE ENTHALPY Exact sciences and technology First-principle calculations FORMATION HEAT GERMANIUM ALLOYS Heats of formation INTERMETALLIC COMPOUNDS Intermetallics LEAD ALLOYS MATERIALS MATERIALS SCIENCE Mechanical and acoustical properties of condensed matter MECHANICAL PROPERTIES Mechanical properties of solids Methods of electronic structure calculations PHYSICAL PROPERTIES Physics REACTION HEAT SEMICONDUCTOR MATERIALS SILICIDES SILICON ALLOYS SILICON COMPOUNDS Thermal properties of condensed matter Thermal properties of crystalline solids THERMODYNAMIC PROPERTIES TIN ALLOYS
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