TY - JOUR
T1 - Ab initio study of Ti3Si0.5Ge0.5C2 under pressure
AU - Orellana, W.
AU - Gutiérrez, G.
AU - Menéndez-Proupin, E.
AU - Rogan, J.
AU - García, G.
AU - Manoun, B.
AU - Saxena, S.
N1 - Funding Information:
W.O. and G.G. thank to Millennium Nucleus (MIDEPLAN and CONICYT), Applied Quantum Mechanics and Computational Chemistry project No. P02-004-F (W.O.), and Condensed Matter project P02-054-F (G.G.), for financial support. G.G., E.M–P., and J.R. are supported by FONDECYT (Chile), Grants 1030063, 1050293, 1030957, respectively. This work was also financially supported by a grant from the National Science Foundation (DMR 0231291). Computer time of MAIDROC at FIU is gratefully acknowledged.
PY - 2006/9
Y1 - 2006/9
N2 - Structural and electronic properties of Ti3Si0.5Ge0.5C2 under pressure up to 80 GPa are studied by means of first principles calculation based on density functional theory (DFT). The total energy, lattice parameters and atomic positions are employed to investigate the structural changes under pressure. Within the local density approximation (LDA) used in the calculation, the obtained equilibrium volume and the bulk modulus are in good agreement with the experimental values. The compression is almost isotropic up to 15 GPa, but above this pressure a certain degree of anisotropy appears. The calculated electronic properties reveals that the band structure and the density of states (DOS) do not present big changes under pressure. However, it is noticeable a decrease of the DOS at the Fermi level under pressure, which could result in a reduction of the electrical conductivity at high pressure.
AB - Structural and electronic properties of Ti3Si0.5Ge0.5C2 under pressure up to 80 GPa are studied by means of first principles calculation based on density functional theory (DFT). The total energy, lattice parameters and atomic positions are employed to investigate the structural changes under pressure. Within the local density approximation (LDA) used in the calculation, the obtained equilibrium volume and the bulk modulus are in good agreement with the experimental values. The compression is almost isotropic up to 15 GPa, but above this pressure a certain degree of anisotropy appears. The calculated electronic properties reveals that the band structure and the density of states (DOS) do not present big changes under pressure. However, it is noticeable a decrease of the DOS at the Fermi level under pressure, which could result in a reduction of the electrical conductivity at high pressure.
KW - A. Ceramics
KW - C. Ab initio calculations
KW - C. High pressure
KW - D. Crystal structure
KW - D. Electronic structure
UR - http://www.scopus.com/inward/record.url?scp=33748290065&partnerID=8YFLogxK
U2 - 10.1016/j.jpcs.2006.05.013
DO - 10.1016/j.jpcs.2006.05.013
M3 - Article
AN - SCOPUS:33748290065
SN - 0022-3697
VL - 67
SP - 2149
EP - 2153
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
IS - 9-10
ER -