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We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS),…

The spontaneous and piezoelectric polarizations of III-nitrides considerably affect the operation of various III-nitride-based devices. We report an ab initio study of the spontaneous polarization (SP) and piezoelectric (PZ) constants of…

We study the linear and nonlinear optical properties of wurtzite GaN under c-axial stress field, using density functional theory calculations. The fully structural optimization at each c-axial strain was performed. The calculated dielectric…

Soft-X-ray emission and absorption spectroscopies with their elemental specificity are used to determine the local electronic structure of N atoms in Ga(In)AsN diluted semiconductor alloys (N concentrations about 3%) in view of applications…

We report a combined electron transmission and Raman spectroscopy study of InAs nanowires. We demonstrate that the temperature dependent behavior of optical phonon energies can be used to determine the relative wurtzite fraction in the InAs…

Tailoring the electronic and optical properties of nitride-based alloys for optoelectronic applications in the ultraviolet and red spectral range has attracted significant attention in recent years. Adding boron nitride (BN) to indium…

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…

Group-III nitride alloys are currently used in various microwave communication applications because of the giant enhancement in electromechanical coupling after alloying with rocksalt nitrides such as YbN or ScN. Herein, the Yb-substitution…

Microstructure uniformity of the Al-Nd target materials with Al11Nd3 significantly affects the performance of the fabricated film, which is widely used as wiring material in largesize thin-film transistor liquid crystal display (TFT-LCD)…

The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using the Berry phase approach to polarization in solids. The piezoelectric constants are found…

We study band alignment in wurtzite-zincblende polytype InAs heterostructured nanowires using temperature dependent resonance Raman measurements. Nanowires having two different wurtzite fractions are investigated. Using visible excitation…

Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…

We use polarized photocurrent spectroscopy in a nanowire device to investigate the band structure of hexagonal Wurtzite InAs. Signatures of optical transitions between four valence bands and two conduction bands are observed which are…

Formation of excitonic states in quantum dots of nitride based III-V semiconductors GaN and AlN including coulomb and exchange interactions are investigated. Dark exciton formation is found to occur for both GaN quantum dots(QDs) with…

While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…

Directly measuring elementary electronic excitations in dopant $3d$ metals is essential to understanding how they function as part of their host material. Through calculated crystal field splittings of the $3d$ electron band it is shown how…

The spontaneous polarization of wurtzite III-V nitrides XN (X=Al, Ga, In) and II-VI oxides YO (Y=Be, Zn) is investigated via first-principles computational methods. The modern treatment defines this quantity as the polarization difference…

Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1,…

The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…