相关论文: A first principles study of the stability and mobi…

Transition metal (TM) defects in silicon carbide (SiC) are a promising platform in quantum technology, especially because some TM defects emit in the telecom band. We develop a theory for the interaction of an active electron in the…

Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical…

We present a systematic first-principles study of substitutional 3d transition-metal (TM) defects in CsPbI3 using the spin-polarized GGA+U framework. TM incorporation is generally energetically favorable and induces lattice distortions that…

Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…

Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in…

Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…

Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…

We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using first-principles calculations. To this end, we compute the…

We have investigated the trends in the formation of carbon vacancies in binary transition metal (TM) carbides using density functional calculations for two common TM carbide crystal structures, namely the B1 (rock-salt) and WC structure…

First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double…

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 have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompanied with experimental investigations, both as regards…

Transition metal (TM) defects in silicon carbide have favorable spin coherence properties and are suitable as quantum memory for quantum communication. To characterize TM defects as quantum spin-photon interfaces, we model defects that have…

The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and…

The role of interfacial nonidealities and disorder on thermal transport across interfaces is traditionally assumed to add resistance to heat transfer, decreasing the thermal boundary conductance (TBC).$^1$ However, recent computational…

The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…

This study investigates the impurity effects on UTe2 within the self-consistent Born approximation using the six-orbital f-d-p model which contains two uranium and tellurium atoms in the minimum unit cell. We analyze the dependence of…

Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…

The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…