相关论文: First Principles Calculations of Defects in Unstab…

Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…

Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…

First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…

The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…

The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…

Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…

We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.

To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…

First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…

Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…

An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on…

A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…

We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…

This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…

First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…