First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

Theoretical study of optoelectronic properties of GaAs 1 − x Bi x alloys using valence band anticrossing model

“…3 shows that m à cbe decreases slightly with a rate of about 1.76  10 À3 m 0 /%Bi due to the discontinuity of bands between GaAs and GaBi. In contrast to the theoretical results of Mbarki and Rebey [33], suggesting an increase of m à e by about 1.12  10 À3 m 0 /%Bi, we can say that Bi impurity has no significant effect on the electron effective mass which agrees with experimental results deduced from electron mobility measurements [12,13]. Furthermore, m à e was extracted from the Shubnikov-de Haas (SdH) oscillations obtained using magnetic field and temperature dependent resistivity measurements on n-type GaAs 1Àx Bi x in the narrow range x < 1% [34].…”

Novel Dilute Bismide, Epitaxy, Physical Properties and Device Application

“…The mixing enthalpy, miscibility gaps, and critical temperatures are obtained and the prediction that InPBi is the hardest and the most difficult material to synthesize is concluded. [81,82] alloys using the WIEN2k code. With increasing Bi composition, the lattice constant deviates from the value obtained by Vegard's law and the bandgap decreases.…”

“…Therefore, a large number of calculations have been performed to reveal electronic properties of GaAsBi alloy. Typical density functional theory (DFT) calculations [60,77,78,93] show that with increase of Bi concentrations, the bandgap shows a substantial decrease and a strong nonlinear dependence is also observed. It is suggested that the bowing parameter has a marked contribution from structural effects.…”

“…Mbarki et al [82] calculated the structural and electronic properties of GaN 1−x Bi x alloys employing the FP-LAPW as implemented in the WIEN2k package. The lattice parameter of the alloys increases with increasing Bi concentrations.…”

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be12Ti

“…The rst-principles density functional theory method (DFT) is a useful tool for predicting the physical properties of the solid materials, particularly elastic and thermodynamic properties, and it has been widely applied in various materials. [20][21][22][23][24][25][26][27] In this present work, the effects of temperature and pressure on the structure, elasticity and thermodynamic properties of tetragonal Be 12 Ti alloys are studied by using the rst-principles method and quasi-harmonic approximation (QHA). The calculated results are expected to provide valuable estimation for the experimental and theoretical research of Be 12 Ti intermetallic compound.…”