相关论文: Meta-GGA Performance in Solids at Almost GGA Cost

Functional oxides and hybrid structures with interfacial spin orbit coupling and the Rashba-Edelsterin effect (REE) are promising materials systems for thermal tolerance spintronic device applications. Here, we demonstrate efficient…

Numerical evaluation of functional integrals usually involves a finite (L-slice) discretization of the imaginary-time axis. In the auxiliary-field method, the L-slice approximant to the density matrix can be evaluated as a function of…

Ab initio calculations were applied to large size slabs simulations for determination of the properties of the principal structures of the stoichiometric GaN(0001) surface. The results are different from published previously: stoichiometric…

The experimental achievements and the results obtained so far with the LPCTrap device installed at GANIL are presented. The apparatus is dedicated to the study of the weak interaction at low energy by means of precise measurements of the…

The magnetic sensitivity of Hall-effect sensors made of InAlN/GaN and AlGaN/GaN heterostructures was measured between room temperature and 576{\deg}C. Both devices showed decreasing voltage-scaled magnetic sensitivity at high temperature,…

We investigate the spin state of LaCoO3 using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. The GGA+U calculations provide a good description of the ground state for the experimentally estimated…

Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…

This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…

In atoms undergoing ionisation, an abrupt re-arrangement of free and bound electrons can lead to the ejection of another bound electron (shake-off). The spectroscopic signatures of shake-off have been predicted and observed in atoms and…

Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt based electrodes. Theoretical calculations using density…

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…

Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly confined heating and melting are desirable. In semiconductor technologies the importance of LA increases with the increasing complexity of the proposed…

Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic…

Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…

Unique electronic spin textures in topological states of matter are promising for emerging spin-orbit driven memory and logic technologies. However, there are several challenges related to the enhancement of their performance, electrical…

The generalized gradient approximation (GGA) scheme in the first-principles calculations are used to study the effect of L21 and XA ordering on the phase stability, half-metallicity and magnetism of Co2FeAl (CFA) Heusler alloy. Various…

We present the performance of Multi-gap timing RPCs under irradiation by fully stripped relativistic ions (gamma*beta=2.7, Z=1-6). A time resolution of 80 ps at high efficiency has been obtained by just using standard `off the shelf' 4-gap…

We investigated transition strengths from ultracold weakly bound 41K87Rb molecules produced via the photoassociation of laser-cooled atoms. An accurate potential energy curve of the excited state (3)1Sigma+ was constructed by carrying out…

The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…