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In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within…
Post-deposition CdCl$_2$ treatment of polycrystalline CdTe is known to increase photovoltaic efficiency. However, the precise chemical, structural, and electronic changes that underpin this improvement are still debated. In this study,…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
Compared to experiment, the calculated bulk lattice constant of FeSe is too small in LDA, PBEsol and PBE type exchange-correlation (xc) functionals even though the mismatch decreases from LDA to PBE. In bulk SrTiO3 (STO) on the other hand…
Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Secondary-ion Mass Spectrometry (SIMS) is used to determine impurity concentrations of carbon and oxygen in two scandium containing nitride semiconductor multilayer heterostructures: ScxGa1-xN/GaN and ScxAl1-xN/AlN grown by molecular beam…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…
Solar energy conversion to produce electricity using photovoltaics is an emerging area in alternative energy research. Herein, we report on the basis of density functional calculations, phosphorene/AsP heterostructure could be a promising…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
The recent TASK meta-GGA density functional [Phys. Rev. Research, 1, 033082 (2019)] is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme, and therefore harbors great opportunities for band gap prediction. Although…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…