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

The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to macroscopic electronic properties. Using high-quality…

Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…

We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…

Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…

Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Meanwhile, further optimizing the chemical compositions of these alloys to achieve a combination of high…

This theoretical paper offers an explicit expression for the binding energy of excitons in a two-dimensional semiconductor with a flat valence band. The formula has been derived quasiclassically assuming that the exciton is tightly bound;…

An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab-initio electronic structure computations. Motivated by…

Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The…

We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

We report on Raman scattering experiments of the undoped SrFe2As2 and superconducting Sr0.85K0.15Fe2As2 (Tc=28K) and Ba0.72K0.28Fe2As2 (Tc=32K) single crystals. The frequency and linewidth of the B1g mode at 210 cm-1 exhibits an appreciable…

We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…

We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional…

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…

We present a systematic angle-resolved photoemission spectroscopy study of the substitution-dependence of the electronic structure of Rb$_{0.8}$Fe$_{2}$(Se$_{1-z}$S$_z$)$_2$ (z = 0, 0.5, 1), where superconductivity is continuously…

From ultraviolet to mid-infrared region, light-matter interaction mechanisms in semiconductors progressively shift from electronic transitions to phononic resonances and are affected by temperature. Here, we present a parallel…

We study the superconducting state of Sr$_2$RuO$_4$ on the bases of a phenomenological but orbital specific description of the electron-electron attraction and a realistic quantitative account of the electronic structure in the normal…

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…

We studied the oxygen vacancies($V_{O}$) in rutile TiO2 by using $G_0W_0$ approximation on top of GGA+$U$ as a method of choice to improve the gap. Since there is no extensive agreement regarding the characteristic of electron localization…

Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…