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Physical properties of thermoelectric zinc antimonide using first-principles calculations
We report first-principles calculations of the structural, electronic, elastic, and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defectsExpand
Phase equilibria in the Sb2Te3-Ag2Te system
The Sb2Te3-Ag2Te system has been reinvestigated and the phase relations identified by various independent techniques. An intermediate phase with Ag19Sb29Te52 composition, through incongruentlyExpand
Review of Materials
Silicides as thermoelectrics were proposed a long time ago by E.N. Nikitin in a paper published in 1958 [5]. Since this period and due to the large use of bismuth telluride alloys, the researchesExpand
Phase equilibriums and thermodynamic properties of the system Bi–Te–I
Abstract The system Bi–Te–I was studied by methods of differential thermal analysis and the X-ray diffraction, and also by measurements of electromotive forces (EMF) of concentration chains of typeExpand
Enthalpies of Formation of Transition Metal Diborides: A First Principles Study
The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 KExpand
Structural and optical properties of undoped and aluminium doped zinc oxide nanoparticles via precipitation method at low temperature
Abstract Zinc oxide (ZnO) and aluminium doped ZnO nanoparticles with grain size in the nanometer range have been successfully synthesized by alkali precipitation method. The grain size and morphologyExpand
A thermodynamic assessment of the Sb–Zn system
The thermodynamic assessment is made for the Sb-Zn system using the CALPHAD approach (calculation of phase diagram). The liquid phase, the intermediate compounds of SbZn, Sb3Zn4 (three modificationsExpand
Thermodynamic Optimization of the Ni-Zn System
Optimization of thermodynamic and phase diagram data has been performed and consistent sets of coefficients for the calculation of the phase equilibria in the system Ni-Zn have been obtained usingExpand
Lattice stability and formation energies of intrinsic defects in Mg2Si and Mg2Ge via first principles simulations.
We report an ab initio study of the semiconducting Mg(2)X (with X = Si, Ge) compounds and in particular we analyze the formation energies of the different point defects with the aim of understandingExpand