Combined experimental and theoretical investigation of electronic properties of nitrides

Abstract

A comprehensive study of the electronic structure of group-III nitrides (AlN, GaN, InN, and BN) crystallizing in the wurtzite, zinc-blende, and graphitelike hexagonal (BN) structures is presented. A large set of the x-ray emission and absorption spectra was collected at the several synchrotron radiation facilities at installations offering the highest possible energy resolution. By taking advantage of the linear polarization of the synchrotron radiation and making careful crystallographic orientation of the samples, the bonds along c axis (rr) and ‘‘in plane’’ (u) in the wurtzite structure could be separately examined. Particularly for AlN we found pronounced anisotropy of the studied bonds. The experimental spectra are compared directly with ab initio calculations of the partial density of states projected on the cation and anion atomic sites. For the GaN, AlN, and InN the agreement between structures observed in the calculated density of states (DOS) and structures observed in the experimental spectra is very good. In the case of hexagonal BN we have found an important influence of insufficient core screening in the x-ray spectra that influences the DOS distribution. The ionicity of the considered nitrides is also discussed.

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

“…This description indicates that this behaviour is MFM in nature to suggest potential avenues for further improvements. [78][79][80][81][82][83][84] In Figure 4a 1 and 4c 1 , it is proved that E g widens significantly by using mBJ-GGA. Regarding the effect of U, polarization is calculated for QH Na 0.75 Nd 0.25 ScGe compound for values below 2 eV.…”