相关论文: Electronic structure and elastic properties of Cd$…

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1),…

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…

The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…

Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides…

The electronic properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We calculate the surface electronic band structure which is studied as a…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…

The electronic band structure of Na$_{2}$KSb was studied by a combination of low-energy photoemission spectroscopy and density functional theory (DFT) calculations. The optical and photoemission quantum efficiency (QE) spectra, along with…

Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…

The band calculation scheme for $f$ electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCA$f^{2}$v', which includes the…

The electric structure of twisted bilayer GeSe, which shows a rectangular moir\'{e} pattern, is analyzed using a $\bm{k}\cdot\bm{p}$ type effective continuum model. The effective model is constructed on the basis of the the local…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…

We study the relationship between the shape of the electronic band structure and the thermoelectric properties. In order to study the band shape dependence of the thermoelectric properties generally, we first adopt models with band…

Using the density functional theory combined with dynamical mean-field theory, we have performed systematic study of the electronic structure and its band topology properties of Ce$_3$Pt$_3$Bi$_4$ and Ce$_3$Pd$_3$Bi$_4$. At high…

The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…

Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…