相关论文: Absolute Reference Energy to Realign the Band-edge…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and \emph{p}-type doping properties of (Zn, Mg, Be)O related random ternary and…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
We present Standard Model predictions for the complete set of phenomenologically relevant electroweak precision pseudo-observables related to the Z-boson: the leptonic and bottom-quark effective weak mixing angles $\sin^2\theta_{\rm…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…
Piezoelectric elastic metamaterials offer the ability to overcome the fixed, narrow bandwidth characteristics of passive elastic metamaterials. Interesting ultrasonic band gaps exist in piezoelectric plate metamaterials with periodic…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
The charged-current quasi-elastic scattering of muon neutrino on oxygen target is computed for neutrino energy between 200 MeV and 2.5 GeV using different approximations: the Plane Wave Impulse Approximation (PWIA), the Relativistic…
Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…
We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play…
Quantum wells (QWs) based on mercury telluride (HgTe) thin films provide a large scale of unusual physical properties starting from an insulator via a two-dimensional Dirac semimetal to a three-dimensional topological insulator. These…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
The correct referencing of the binding energy (BE) scale is essential for the accuracy of chemical analysis by x-ray photoelectron spectroscopy. The C 1s C C/C-H peak from adventitious carbon (AdC), most commonly used for that purpose, was…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Signatures of superconductivity at elevated temperatures above $T_c$ in high temperature superconductors have been observed near 1/8 hole doping for photoexcitation with infrared or optical light polarized either in the CuO$_2$-plane or…
The complete band representations (BRs) have been constructed in the work of topological quantum chemistry. Each BR is expressed by either a localized orbital at a Wyckoff site in real space, or by a set of irreducible representations in…
The ongoing search for new piezoelectric materials offering adequate balance between piezoelectric response and other application-relevant properties has lead to the investigation of various alloy systems. In this work we study the alloy of…