相关论文: A comparative study for structural and electronic …

A method of the self-consistent calculation of the thermodynamical and correlation functions is presented. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…

The recent progress on (Si)GeSn optoelectronic devices holds a great promising for photonic integration on the Si substrate. In parallel to the development of bulk devices, the (Si)GeSn based quantum wells (QWs) have been investigated…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…

Quasi-two-dimensional molecular conductor $\lambda$-(BETS)$_2$GaCl$_4$ shows superconductivity (SC) below 5.5K, neighboring the dimer-type Mott insulating phase. To elucidate the origin of SC and its gap function, we carry out…

Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle interactions between d and f states that cannot be reproduced…

The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…

This paper proposes an efficient three-layered p-GaAs/p-CIGS/n-CdS (PPN), a unique solar cell architecture. Copper indium gallium selenide (CIGS)-based solar cells exhibit substantial performance than the ones utilizing cadmium sulfide…

High energy-resolution fluorescence-detected X-ray absorption spectroscopy and density functional theory calculations were used to investigate the local bonding and electronic structure of Sc in epitaxial wurtzite-structure…

Strontium (Sr) emissions have been observed across a wide range of astrophysical phenomena, from kilonovae (KNe) events to white dwarf (WD) stars. Precise and extensive atomic data for low ionisation stages of Sr is required for accurate…

We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the…

High-pressure and high-field electron spin resonance (ESR) measurements have been performed on a single crystal of the orthogonal-dimer spin system SrCu$_{2}$(BO$_{3}$)$_{2}$. With frequencies below 1 THz, ESR signals associated with…

The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…

The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r$^2$SCAN) has been…

The electronic stopping cross sections (SCS) of Ta and Gd for slow protons have been investigated experimentally. The data are compared to the results for Pt and Au to learn how electronic stopping in transition and rare earth metals…

The role of electron-electron interactions is analyzed for Rashba-like and spin-split systems within a tight-binding single-band Hubbard model with on-site and all nearest-neighbor matrix elements of the Coulomb interaction. By Rashba-like…

$\alpha$-Sn is an elemental topological material, whose topological phases can be tuned by strain and magnetic field. Such tunability offers a substantial potential for topological electronics. However, InSb substrates, commonly used to…

We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structural phases.…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…