Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure
Por:
León-Flores J., Romero M., Rosas J.L., Escamilla R.
Publicada:
1 feb 2019
Resumen:
First-principles calculations are performed to investigate the
structural, elastic, and electronic properties of the Mo3.46B12 under
pressure based on the generalized gradient approximation (GGA) proposed
by Perdew-Wang (PW91). The initial results show that the optimized
lattice parameters at a pressure of zero GPa are in good agreement with
the experimental and other theoretical results. The effect of high
pressure on the crystal structure reveals that the compression along the
c-axis is stronger than along the a-axis. We find that the elastic
constants, elastic modulus, hardness, and Debye temperature ((D))
increase and the Gruneisen parameter () decreases due to stiffening of
the crystal structure under pressure. Consequently, the structure is
mechanically stable, brittle, and elastically anisotropic. Finally, the
density of states at Fermi level N(E-F) decreases under pressure due to
decreasing of the B 2p states.
Filiaciones:
León-Flores J.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, Cd. Mex., México, C.P. 04510, Mexico
Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 70-360, Mexico City 04510, DF, Mexico
Romero M.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, Cd. Mex., México, C.P. 04510, Mexico
Univ Nacl Autonoma Mexico, Fac Ciencias, Apartado Postal 70-399, Mexico City 04510, DF, Mexico
Rosas J.L.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, Cd. Mex., México, C.P. 04510, Mexico
Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 70-360, Mexico City 04510, DF, Mexico
Escamilla R.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, Cd. Mex., México, C.P. 04510, Mexico
Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 70-360, Mexico City 04510, DF, Mexico
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