Abstract:Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag1−xSex at 1350 K and at the three compositions x = 0.33, 0.42 and 0.65. To provide a point of reference, calculations are also presented for the equilibrium structure and the electronic structure of the α-Ag2Se crystal. The calculations are based on density-functional theory in the local density approximation and on the pseudopotential plane-wave method. For the solid, … Show more
“…The VASP code makes use of ultrasoft pseudopotentials [18], and an expansion of the electronic wave functions in plane waves. The approach has been applied widely in AIMD simulations of liquid metals and alloys [19][20][21][22][23][24][25][26][27]. Our simulations were performed using a cubic supercell containing 128 particles with periodic boundary conditions and C-points sampling.…”
“…The VASP code makes use of ultrasoft pseudopotentials [18], and an expansion of the electronic wave functions in plane waves. The approach has been applied widely in AIMD simulations of liquid metals and alloys [19][20][21][22][23][24][25][26][27]. Our simulations were performed using a cubic supercell containing 128 particles with periodic boundary conditions and C-points sampling.…”
“…HF calculations have since been used on several other oxides [13][14][15][16][17]. DFT (density functional theory) methods have begun its venture in oxides somewhat later but progressed in a rapid manner; hence, a number of studies have been reported in the last decade on oxides as well as other materials [18][19][20][21][22][23][24][25]. In the last couple of years, there have been considerable progresses in the area [26][27][28][29][30][31][32] of electronic and structural properties of mixed metal oxides using first principle density functional theory.…”
“…During the selenization process, selenium powders that are mixed with precursors melt to form liquid selenium. It is reported that the diffusion of Ag over Se increases with the selenium content in a mixture of Ag and Se [36]. The above results suggest that the prepared precursors would react rapidly with the liquid selenium.…”
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