相关论文: Structures and finite-temperature abundances of de…

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…

Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…

The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…

The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…

Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…

In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…

We study the electronic and local structural properties of pure and In-substituted $\beta$-Ga$_2$O$_3$ using density functional theory (DFT). Our main result is that the structural energetics of In in Ga$_2$O$_3$ causes most sites to be…

The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI$_3$ arguably being its most prototypical member. However, the formation of defects in this system…

A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…

Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…

We present a study of the 3d O(2) non-linear $\sigma$-model on the lattice, which exhibits topological defects in the form of vortices. They tend to organize into vortex lines that bear close analogies with global cosmic strings. Therefore,…

Recent experimental observations indicate that bulk $Sc_2O_3$ (~200 nm thick), an insulator at room temperature and pressure, must act as a good electronic conductor during thermionic cathode operation, leading to the observed high emitted…

We generate inherent structures, local potential-energy minima, of the "$k$-space overlap potential" in two-dimensional many-particle systems using a cooling and quenching simulation technique. The ground states associated with the…

(abbreviated) The statistical mechanics of self-gravitating systems is a long-held puzzle. In this work, we employ a phenomenological entropy form of ideal gas, first proposed by White & Narayan, to revisit this issue. By calculating the…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…

The electrical and optical properties of semiconductor materials are profoundly influenced by the atomic configurations and concentrations of intrinsic defects. This influence is particularly significant in the case of $\beta$-$\rm…