相关论文: Electronic structure and optical band gap determin…

We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…

Using density functional theory (DFT) calculations and state-of-the-art many-body perturbation theory, we investigate the electronic and optical properties of the inverse spinel CoFe$_{2}$O$_{4}$, a common anode material for photocatalytic…

We investigated the electronic structure and lattice dynamics of multiferroic MnWO4 by optical spectroscopy. With variation of polarization, temperature, and magnetic field, we obtained optical responses over a wide range of photon…

We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…

The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…

Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in…

Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…

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…

We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the…

Electronic structure and optical band gap of CoFe2O4 thin films grown on (001) oriented LaAlO3 have been investigated. Surprisingly, these films show additional Raman modes at room temperature as compared to a bulk spinel structure. The…

We assess the potential of the ferrimagnetic spinel ferrites CoFe2O4 and NiFe2O4 to act as spin filtering barriers in magnetic tunnel junctions. Our study is based on the electronic structure calculated by means of first-principles density…

Mn$_3$O$_4$ is a spin frustrated magnet that adopts a tetragonally distorted spinel structure at ambient conditions and a CaMn$_2$O$_4$-type postspinel structure at high pressure. We conducted both optical measurements and \emph{ab}…

The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…

A strategy for obtaining low band gap oxide ferroelectrics based on charge imbalance is described and illustrated by first principles studies of the hypothetical compound Bi$_6$Ti$_4$O$_{17}$, which is an alternate stacking of the…

Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi$_2$Te$_4$, its electronic structure remains a topic under debates. Here we perform a thorough spectroscopic investigation into the…

The electronic band gap in conventional semiconductor materials, such as silicon, is fixed by the material's crystal structure and chemical composition. The gap defines the material's transport and optical properties and is of great…

The Raman spectra of single crystals of NiFe2O4 were studied in various scattering configurations in close comparison with the corresponding spectra of Ni0.7Zn0.3Fe2O4 and Fe3O4. The number of experimentally observed Raman modes exceeds…

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…

Band structure and optical properties of defect- Chalcopyrite type semiconductor ZnIn$_2$Te$_4$ have been studied by TB-LMTO first principle technique. The optical absorption calculation suggest that ZnIn$_2$Te$_4$ is a direct-gap…

The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…