相关论文: Electronic Band Structures and Excitonic Propertie…

The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…

We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O$_2$, the first p-type and bipolar transparent…

We report the structural and electronic properties of chalcopyrite semiconductors CuInSe2, CuIn2 Se4 and Cu0.5Li0.5InSe2. Our calculation is based on Density functional Theory within tight binding linear muffin-tin orbital (TB-LMTO) method.…

We report on energy bands and breakdown characteristics of Al2O3 dielectrics on ultra-wide bandgap (UWBG) AlGaN heterostructures. Metal-dielectric-semiconductor structures are important to sustain high fields needed for future…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We report the detailed electronic structure of a hole-doped delafossite oxide CuCr_{1-x}Mg_{x}O_{2} (0 <= x <= 0.03) studied by photoemission spectroscopy (PES), soft x-ray absorption spectroscopy (XAS), and band-structure calculations…

The band structures of bulk transition metal dichalcogenides ReS2 and ReSe2 are presented, showing the complicated nature of the interband transitions in these materials, with several close-lying band gaps. Three-dimensional plots of…

Results of FLMTO-GGA (full-potential linear muffin-tin orbital -- generalized gradient approximation) calculations of the band structure and boron electric field gradients (EFG) for the new medium-T$_c$ superconductor (MTSC), MgB$_2$, and…

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…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

In a recent letter [J. -H. Choi et al. Phys. Rev. Lett. 115, 066403 (2015)], a universal linear relation between the binding energy Eb of exciton and the band gap Eg is found in different quasi-2D semiconductors. However, when one…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…

The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…

We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…

Monolayer transition-metal dichalcogenides are direct gap semiconductors with great promise for optoelectronic devices. Although spatial correlation of electrons and holes plays a key role, there is little experimental information on such…

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…

The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for…

Many monolayer transition metal dichalcogenides, including MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, are direct bandgap two-dimensional (2D) semiconductors with sharp optical resonances at excitonic bound state frequencies. Recent experiments…

Electronic band structure of boron-rich low-temperature superconductors UB12-like dodecaboride YB12 and CaB6-like hexaboride YB6 are investigated using the first-principle FLMTO calculations and compared with one for layered YB2 and the new…