Related papers: Improving MP2 band gaps with low-scaling approxima…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
Despite its simplicity and relatively low computational cost, second-order M{\o}ller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such…
We are honored to dedicate this article to Emmanuel Rashba on the occasion of his 95 birthday. In the ideal disorder-free situation, a two-dimensional band gap insulator has an activation energy for conductivity equal to half the band gap,…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
Moir\'{e} systems such as magic-angle twisted bilayer graphene have attracted significant attention due to their ability to host correlated phenomena including superconductivity and strongly correlated insulating states. By defining the…
We present extensive Scanning Tunneling Spectroscopy (STM/S) measurements at low temperatures in the multiband superconductor MgB$_2$. We find a similar behavior in single crystalline samples and in single grains, which clearly shows the…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We study a model of a covalent band insulator with on-site Coulomb repulsion at half-filling using dynamical mean-field theory. Upon increasing the interaction strength the system undergoes a discontinuous transition from a correlated band…
We have performed electronic structure calculations to explore the band-gap dependence on polytypes for $sp^3$-bonded semiconducting materials, i.e., SiC, AlN, BN, GaN, Si, and diamond. In this comprehensive study, we have found that…
We present ab initio absorption spectra of six three-dimensional semiconductors and insulators calculated using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The spectra are…
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…
We analyze superonductivity in MgB$_2$ observed below $T_c=39$ K resulting from electron-phonon coupling involving a mode at $\hbar \omega_1 = 24$ meV and most importantly the in-plane B-B $E_{2g}$ vibration at $\hbar \omega_2=67$ meV. The…
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…
We perform first-principles electron-phonon interaction (EPI) calculations based on many-body perturbation theory to study the temperature-dependent band-gap and charge-carrier transport properties for Mg$_{2}$Si and Ca$_{2}$Si using the…
Recently the renormalization of the band gap $m$, in both WSe$_2$ and MoS$_2$, has been experimentally measured as a function of the carrier concentration $n$. The main result establishes a decreasing of hundreds of meV, in comparison with…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
The band gaps and spectral shifts of CdS, CdSe, CdTe, AlP, GaP, GaAs, and InP semiconductor clusters are calculated from band structure calculations using accurate local and non-local empirical pseudopotentials. The effect of spin-orbit…
We present a Semiempirical Pseudopotential Method for accurately computing the band structures and Bloch states of monolayer transition-metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and…