相关论文: Total energy differences between SiC polytypes rev…
A systematic comparison of the models of the circumgalactic medium (CGM) and their observables is crucial to understanding the predictive power of the models and constraining physical processes that affect the thermodynamics of CGM. This…
A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO${}_2$ metal-oxide-semiconductor field-effect transistor. In recent experiments, the existence of high N-atom…
Three-dimensional icosahedral random tilings with rhombohedral cells are studied in the semi-entropic model. We introduce a global energy measure defined by the variance of the quasilattice points in the orthogonal space. The internal…
A simulation study of energy resolution, position resolution, and $\pi^0$-$\gamma$ separation using multivariate methods of a sampling calorimeter is presented. As a realistic example, the geometry of the calorimeter is taken from the…
Several models of oxygenated and hydrogenated surfaces of Si quantum wells and Si nanocrystals of variable shapes have been constructed in order to assess curvature effects on energy gaps due to the three Si-suboxides. Si-suboxides in…
We calculate the pion self-energies in asymmetric nuclear matter in the two-loop approximation of chiral perturbation theory. We find three types of corrections beyond the well-known linear density approximation. The resulting s-wave…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
We present an approach to calculate total energies of nanoclusters based on first principles estimates. For very large clusters the total energy can be separated into surface, edge and corner energies, in addition to bulk contributions.…
Silicon carbide (SiC) is a wide bandgap (WBG) semiconductor with promising applications in high-power and high-frequency electronics. Among its many useful properties, the high thermal conductivity is crucial. In this letter, the…
Presolar silicon carbide (SiC) grains in meteoritic samples can help constrain circumstellar condensation processes and conditions in C-rich stars and core-collapse supernovae. This study presents our findings on eight presolar SiC grains…
Pulse shape discrimination using CsI(Tl) scintillators to perform neutral hadron particle identification is explored with emphasis towards application at high energy electron-positron collider experiments. Through the analysis of the pulse…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The fully relativistic multiconfiguration Dirac--Hartree--Fock method is used to compute excitation energies and lifetimes for the 143 lowest states of the $3s^23p^3$, $3s3p^4$, $3s^23p^23d$, $3s3p^33d$, $3p^5$, $3s^23p3d^2$ configurations…
In this paper, we present a bit stream feature based energy model that accurately estimates the energy required to decode a given HEVC-coded bit stream. Therefore, we take a model from literature and extend it by explicitly modeling the…
General analytic expressions for the total absorption coefficient of strong electromagnetic waves caused by confined electrons in Infinite semi-parabolic plus Semi-inverse Squared Quantum Wells (ISPSISQW) are obtained by using the quantum…