相关论文: Special quasirandom structure in heterovalent ioni…

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

Sample-based quantum diagonalization (SQD) is an algorithm for hybrid quantum-classical molecular simulation that has been of broad interest for application with noisy intermediate scale quantum (NISQ) devices. However, SQD does not always…

We theoretically study electron transport in disordered, quantum-well based, semiconductor superlattices with structural short-range correlations. Our system consists of equal width square barriers and quantum wells with two different…

Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation…

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…

Unlike cubic GeSn, which requires a high Sn concentration to undergo an indirect-to-direct bandgap transition, lonsdaleite (2H) germanium is an intrinsic direct-gap semiconductor. We employ first-principles density functional theory to…

The local atomic structure of an amorphous NiZr2 alloy was investigated using the anomalous wide-angle x-ray scattering (AWAXS), differential anomalous scattering (DAS) and reverse Monte Carlo (RMC) simulations techniques. The AWAXS…

In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…

Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…

Atomically thin layered materials are systems with zero limit bulk-to-surface ratio. Their physical properties are determined by two-dimensionality and strongly affected by interfacing with other systems. Therefore, they represent an…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic…

Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…

The quasiparticle states around a nonmagnetic impurity in electron-doped iron-based superconductors with spin-density-wave (SDW) order are investigated as a function of doping and impurity scattering strength. In the undoped sample, where a…

Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…

Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…

Fusion reactions of heavy ions are investigated by employing a simple stochastic semi-classical model which includes the coupling between relative motion and low frequency collective surface modes of colliding ions similarly to the quantal…

Quasiparticle interference (QPI) in spectroscopic imaging scanning tunneling microscopy provides a powerful method to detect orbital band structures and orbital ordering patterns in transition metal oxides. We use the $T$-matrix formalism…