Related papers: Self-vacancies in Gallium Arsenide: an ab initio c…
The significance of the Gallium Anomaly, from the BEST, GALLEX, and SAGE radioactive source experiments, is quantified using different theoretical calculations of the neutrino detection cross section, and its explanation due to neutrino…
Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. Be_Ga is found to be the shallow (thermal ionization energy $\sim$ 0.06 eV); $Mg_{Ga}$ and $Zn_{Ga}$ are mid-deep acceptors (0.23 eV and 0.33 eV…
We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at…
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…
The stable charge states of vacancies in the solar cell absorber material Cu2ZnSnS4 are investigated using Kohn-Sham (KS) defect-induced single particle levels analysis by concerning the screened Coulomb hybrid functional. We found out that…
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…
Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
We investigate the mobility of structural defects, adatoms, and defect-adatom combinations in self-supporting graphene subjected to keV ion irradiation. In the first scenario, homogeneous irradiation using 20 keV Ar$^+$ ions at a dose of $3…
With the help of Monte Carlo simulations and a mean-field theory, we investigate the ordered steady-state structures resulting from the motion of a single vacancy on a periodic lattice which is filled with two species of oppositely…
We introduce a self-passivation of single lead (Pb) and oxygen (O) vacancies in the \alpha-PbO compound through formation of a Pb-O vacancy pair. The preferential mechanism for pair formation involves initial development of the single Pb…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
The experimental demonstration that neutrons can reside in gravitational quantum stationary states formed in the gravitational field of the Earth indicates a need to examine in more detail the general theoretical properties of gravitational…
Boron arsenide, the typically-ignored member of the III-V arsenide series BAs-AlAs-GaAs-InAs is found to resemble silicon electronically: its Gamma conduction band minimum is p-like (Gamma_15), not s-like (Gamma_1c), it has an X_1c-like…
We calculate the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. The charge transition levels, although they are thermodynamic quantities, can be critically dependent on the band gap owing…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach, based on thermal transport modeling, to determine the…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5…
Two atomic models of non-stoichiometric metal diborides M$_{1-x}$B$_2$ are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron which is placed in cation vacancy site. We have performed…