相关论文: BinPo: An open-source code to compute the band str…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
We investigate the detailed electronic structure of PrCoO$_3$ and its temperature evolution using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. We observe that in addition to the correlation effect,…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional…
High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Developing reliable methods for modulating the electronic structure of the two-dimensional electron gas (2DEG) in SrTiO3 is crucial for utilizing its full potential and inducing novel properties. Here, we show that relatively simple surface…
We employ an eigen polarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic \beta-Ga2O3 yielding a comprehensive…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
This study investigated the electronic structure of SrTi$_{1-x}$V$_x$O$_3$ (STVO) thin films, which are solid solutions of strongly correlated transparent conductive oxide (TCO) SrVO$_3$ and oxide semiconductor SrTiO$_3$, using ${in situ}$…
The electronic bandstructure of a solid is a collection of allowed bands separated by forbidden bands, revealing the geometric symmetry of the crystal structures. Comprehensive knowledge of the bandstructure with band parameters explains…
In this work, we present a ready-to-use symmetry invariant expansion form of the eight-band k.p Hamiltonian for inorganic and organic metal halide perovskites (CsPbX$_3$ and MAPbX$_3$ with $X = \{$Cl, Br, I$\}$). We use the k.p model to…
Binary embedding of high-dimensional data requires long codes to preserve the discriminative power of the input space. Traditional binary coding methods often suffer from very high computation and storage costs in such a scenario. To…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
The Cairo tessellation refers to a pattern of type 2 pentagons that can pave an infinite plane without creating a gap or overlap. We reveal the hidden, layered Cairo tessellations in the pyrite structure with a general chemical formula of…