相关论文: BinPo: An open-source code to compute the band str…
We combined the bond order length strength and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T type WTe$_2$/MoS$_2$ heterostructure.The energy band projection method and…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Similar to silicon that is the basis of conventional electronics, strontium titanate (SrTiO3) is the bedrock of the emerging field of oxide electronics. SrTiO3 is the preferred template to create exotic two-dimensional (2D) phases of…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…
The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each $k$-point in the Brillouin zone and band in an electronic structure calculation.…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
We introduce an approximate method which can be used to simulate the optical conductivity data of correlated multiband systems for normal and superconducting cases by taking advantage of a reverse process of a usual optical data analysis,…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In…
We use angle-resolved photoemission to map the Fermi surface and quasiparticle dispersion of bulk-like thin films of SrMoO$_3$ grown by pulsed laser deposition. The electronic self-energy deduced from our data reveals weak to moderate…
Superconductivity induced structures in the electronic Raman spectra of high-Tc superconductors are computed using the results of ab initio LDA-LMTO three-dimensional band structure calculations via numerical integrations of the mass…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
We report the direct observation of interband spin-orbit (SO) coupling in a two-dimensional (2D) surface electron system, in addition to the anticipated Rashba spin splitting. Using angle-resolved photoemission experiments and…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
The electronic structure of the transparent semiconductor In2O3 has been studied by angle resolved photoemission spectroscopy upon deposition of metallic indium and also tin on the surface of the semiconductor. By deposition of metallic…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
We address the electronic structure of quantum wells in polar-nonpolar oxide heterojunction systems focusing on the case of non-polar BaVO$_3$ wells surrounded by polar LaTiO$_3$ barriers. Our discussion is based on a density functional…