相关论文: Absolute Reference Energy to Realign the Band-edge…

The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…

Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…

Rutile GeO2 is an emerging ultra-wide band gap semiconductor (UWBG) that has demonstrated excellent potential for applications in power electronic devices. Alloys of rutile SnO2, a well-established UWBG semiconducting oxide, with GeO2 are…

Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…

Analogy between behavior of electrons in narrow-gap semiconductors (NGS) and relativistic electrons is reviewed. Energy bands in NGS correspond to special relativity, the latter is analogous to two-band k.p description for NGS. Maximum…

First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…

Semiconductor heterostructures with prescribed energy dependence of the transmittance can be designed by combining: {\em a)} Pad\'e approximant reconstruction of the S-matrix; {\em b)} inverse scattering theory for Schro\"dinger's equation;…

Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…

The bending of a nonconducting piezoelectric ZnO nanowire is simulated by finite element method calculations. The top part is bent by a lateral force, which could be applied by an atomic force microscope (AFM) tip. The generated electrical…

Most semiconductors, in particular III-V compounds, have a complex valence band structure near the band edge, due to degeneracy at the zone center. One peculiar feature is the warping of the electronic dispersion relations, which are not…

This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…

By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

Ultra-wide-band-gap (UWBG) semiconductors have tremendous potential to advance electronic devices as device performance improves superlinearly with increasing gap. Ambipolar doping, however, has been a major challenge for UWBG materials as…

Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…

We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…

We present a general ab initio method based on Wannier functions using the covariant derivative for simulating the photocurrent in solids. The method is widely applicable to charge/spin DC and AC photocurrent at any perturbation levels in…