First-principles prediction of the structural and electronic properties of zinc blende GaNxAs1−x alloys

Solid Solutions of Grimm–Sommerfeld Analogous Nitride Semiconductors II‐IV‐N2 (II=Mg, Mn, Zn; IV=Si, Ge): Ammonothermal Synthesis and DFT Calculations

“…Owing to the underestimation of the exchange correlation by PBE we utilize the EV‐PBE functional implemented in SPRKKR to correct the exchange‐correlation and increase the bandgap accordingly. For a variety of materials including group 13 nitrides, EV‐GGA has been shown to provide accurate band dispersion with gaps lying somewhere between those of LDA/GGA and those from the modified Becke–Johnson (mBJ) potential, the latter of which is widely considered to reproduce gaps with good accuracy . Due to the smearing of the bands introduced by the mixed‐occupancy disorder and the induced smearing of the Bloch spectral functions, together with the relatively flat progression of the valence states, the assignment of the transition types for the solid solutions is not without ambiguity.…”

“…For spin-polarized Mn compounds E g is given in terms of the respective spin-up ands pin-down channels along values of magnetic mo-ments.O wing to the underestimation of the exchange correlation by PBE we utilize the EV-PBE functional implemented in SPRKKRt oc orrect the exchange-correlation and increase the bandgap accordingly.F or av ariety of materials including group 13 nitrides,E V-GGA has been shown to provide accurate band dispersion with gaps lying somewhere between those of LDA/GGA and those from the modified Becke-Johnson (mBJ) potential, the lattero fw hich is widely considered to reproduce gaps with good accuracy. [34][35][36][37][38][39][40] Due to the smearing of the bands introduced by the mixed-occupancy disorder and the induced smearingo ft he Bloch spectral functions, together with the relativelyf lat progression of the valences tates, the assignment of the transition typesf or the solid solutionsi sn ot without ambiguity.F or better analysisw ep erformed subsequent calculations on the respective ordering models within VASP and the therein-available mBJ potential. For all ordered compounds Mg 0.…”

First-principles calculations of opto-electronic properties of IIIAs (III = Al, Ga, In) under influence of spin–orbit interaction effects

“…They crystallize in the zinc blende (ZB) and wurtzite phases [3]. But most of group III-V semiconductors exist in the ZB structure [4], within which the band gaps for III-arsenide (IIIAs) always remain less than about 2.5 eV, and we can consider them as narrow band gap materials [5]. Due to this special property, IIIAs compounds have been received extensive interest for their significant role in the semiconductor industry.…”

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

“…For the considered structures, we perform the structural optimization by minimizing the total energy with respect to the cell parameters and also the atomic positions. [47] 190.932 [48], 172.2 [49] 206.9 [50] For the binary compounds, the simplest structure is an eight-atom simple cubic cell. For both directions (001) and (110)-oriented SL s , the smallest ordered structure is a fouratom tetragonal cell, corresponding to the SL(1,1) and the largest ordered structure is a sixteen-atom tetragonal cell, corresponding to the SL(1,7).…”