Related papers: Strain and crystal field splitting inversion in II…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
The crystal field parameters of 13 trivalent lanthanide ions substituted for La in LaF$_3$ were calculated using the combination of the band structure and Wannier function calculations. Performing an atomic exact diagonalization with thus…
Rare-earth (RE) doped GaN is of interest for optoelectronics and spintronics and potentially for quantum applications. A fundamental understanding of the interaction between RE dopants and the semiconductor host is key to realizing the…
Thanks to its high refractive index contrast, band gap and polarization mismatch compared to GaN, In0.17Al0.83N layers lattice-matched to GaN are an attractive solution for applications such as distributed Bragg reflectors, ultraviolet…
In this paper, we present a collection of results focussing on the transport properties of doped direct-gap inverted-band highly polar III-nitride semiconductors (GaN, AlN, InN) and GaAs in the transient and steady state, calculated by…
Using a band-structure method that includes the correction to the band gap error in the local density approximation (LDA), we study the chemical trends of the band gap variation in III-V semiconductors and predict that the band gap for InN…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
In recent years, aluminum nitride (AlN) has emerged as an attractive material for integrated photonics due to its low propagation losses, wide transparency window, and presence of both second- and third-order optical nonlinearities.…
InN superconductivity is very special among III-V semiconductors, because other III-V semiconductor (like GaAs, GaN, InP, InAs etc.) usually lacks strong covalent bonding and seldom shows superconductivity at low-temperature. In this paper,…
Recently, we reported [M. Wagner et al., J. Mater. Res. 26, 1886 (2011)] transport measurements on the semiconducting intermetallic system RuIn3 and its substitution derivatives RuIn_{3-x}A_{x} (A = Sn, Zn). Higher values of the…
We present an ab initio theory of the non-resonant Raman scattering process in crystals at finite temperature in direct comparison with experiments. The theory incorporates the scattering geometry and polarization dependence of the Raman…
We model the quantum confined Stark effect in AlN/GaN/AlN heterostructures grown on top of [0001]-oriented GaN nanowires. The pyro- and piezoelectric field are computed in a self-consistent approach, making no assumption about the pinning…
We report on electrostatic screening of polarization-induced internal electric fields in AlN/GaN nanowire heterostructures with Germanium-doped GaN nanodiscs embedded between AlN barriers. The incorporation of Germanium at concentrations…
In the prospect of understanding the photoluminescence mechanisms of AlN films doped with erbium and targeting photonic applications we have synthesized non doped and Er-doped AlN films with different crystallized nanostructures by using…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
Distribution of aluminum and gallium atoms over the tetrahedral and octahedral sites in the garnet structure was studied in the mixed Lu3Al5-xGaxO12 crystals using the 27Al and 71Ga MAS NMR together with the single crystal 71Ga NMR. The…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…
We have performed the first-principles calculations to study the elasticity, electronic structure, and magnetism of InNCo3 and InNNi3. The independent elastic constants are derived from the second derivative of total energy as a function of…
Thermal decomposition of wurtzite (0001)-oriented GaN was analyzed: in vacuum, under active N exposure, and during growth by rf-plasma assisted molecular beam epitaxy. The GaN decomposition rate was determined by measurements of the Ga…
We have calculated band-edge energies for most combinations of zincblende AlN, GaN, InN, GaP, GaAs, InP, InAs, GaSb and InSb in which one material is strained to the other. Calculations were done for three different geometries, quantum…