A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimoni...A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimonide （AlSb）, gallium antimonide （GaSb） and indium antimonide （InSb） in zineblende phase based on density functional theory （DFT）. Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals （FP- L（APWq-lo）） method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.展开更多
We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice cons...We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of p-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting展开更多
文摘A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimonide （AlSb）, gallium antimonide （GaSb） and indium antimonide （InSb） in zineblende phase based on density functional theory （DFT）. Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals （FP- L（APWq-lo）） method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.
基金This work was supported by the National Natural Science Foundation of China (Grant No. 50132040)the High-level College Research Institution of the University of Science & Technology of China.
文摘We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of p-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting
