Related papers: A detailed electronic structure study of Vanadium …

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and…

The influence of Coulomb correlation on magnetic and spectral properties in metallic rutile phase of vanadium dioxide is studied by state of the art LDA+DMFT method. Calculation results in strongly correlated metallic state with an…

Electronic structure of layered van der Waals ferromagnet CrI$_{3}$ is studied with self consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent…

Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…

We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…

Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…

We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…

Quantum plasmonics of few electrons that was reported a few years ago in photodoping experiments has received little or no attention in doped nanomaterials both theoretically and experimentally. There are no studies of quantum plasmonics of…

Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…

Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…

Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). Magnetic state of the actinide ions was analyzed in both LS and jj coupling…

We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…

A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

EuM2As2 (M = Zn, Cd, In, Sn etc.) is an excellent material system for studying topological properties, which can be easily tuned by magnetism involved. Theoretical calculations predict gapped and flat bands in EuZn2As2 but gapless structure…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

We revisit the electronic structure of Ni, using the density functional theory (DFT) and dynamical mean-field theory (DMFT) for the theoretical description of its electronic structure properties along with finite-temperature magnetism. Our…

Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…

Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…