Related papers: The electronic structure of GaN and Ga investigate…

The polarization discontinuity across interfaces in polar nitride-based heterostructures can lead to the formation of two-dimensional electron and hole gases. In the past, the observation of these electron and hole gases has been achieved…

An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…

We calculate the band structures of kesterite and stannite Cu2ZnSnS4 and Cu2ZnSnSe4, using a state-of-the-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion…

The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence…

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

The detailed nature of electronic states mediating ferromagnetic coupling in dilute magnetic semiconductors, specifically (Ga,Mn)As, has been an issue of long debate. Two confronting models have been discussed emphasizing host band vs.…

We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…

The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…

The electronic structure and chemical bonding of Beta-Ta synthesized as a thin 001-oriented film (space group P421m) is investigated by 4f core level and valence band X-ray photoelectron spectroscopy and compared to alfa-Ta bulk. For the…

Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations, we systematically studied the electronic band structure of Mn$_3$Ge in the vicinity of the Fermi level. We observe several bands…

Wurtzite gallium nitride (GaN) has great potential for high-frequency and high-power applications due to its excellent electrical and thermal transport properties. However, enhancing the performance of GaN-based power electronics relies on…

At a coverage of about 1/3 monolayer, Sn deposited on Ge(111) below 550 forms a metastable (sqrt3 x sqrt3)R30 phase. This phase continuously and reversibly transforms into a (3x3) one, upon cooling below 200 K. The photoemission spectra of…

First-principle FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related layered phases, namely, quaternary oxyarsenides LaZnAsO and YZnAsO. These…

Nanostructures based on buried interfaces and heterostructures are at the heart of modern semiconductor electronics as well as future devices utilizing spintronics, multiferroics, topological effects and other novel operational principles.…

A predicted type-II staggered band alignment with an approximately $1.4 eV$ valence band offset at the $ZnGeN_2/GaN$ heterointerface has inspired novel band-engineered $III-N/ZnGeN_2$ heterostructure-based device designs for applications in…

This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly"…

Polarization dependent Raman scattering experiments realized on single GaAs nanowires with different percentages of zinc-blende and wurtzite structure are presented. The selection rules for the special case of nanowires are found and…

h-BN and Ga2O3 are two promising semiconductor materials. However, the band alignment of the Ga2O3/h-BN heterojunction has not been identified, hindering device development. In this study, the heterojunction was prepared by metalorganic…

We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…