相关论文: Intrinsic Electronic Defect States of Anatase usin…

Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…

We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell…

Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…

Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…

Angle-resolved photoemission spectroscopy is employed to study the electronic structure of bulk TiSe2 before and after doping with potassium impurities. A splitting in the conduction band into two branches is observed after room-temperature…

One of the most active research areas in the world is the search for effective materials for use in the fields of optoelectronics and photovoltaics. The potential of materials like ATiO3 (A=Ti,Sr) is yet largely untapped. Ab initio studies…

Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we…

Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…

We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…

Nontrivial properties of electronic states in topological insulators are inherent not only to the surface and boundary states, but to bound states localized at structure defects as well. We clarify how the unusual properties of the…

In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…

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…

Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magn\'eli phases. These…

The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The…

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…

The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…

The 2D TI edge states are considered within the Volkov-Pankratov (VP) Hamiltonian. A smooth transition between TI and OI is assumed. The edge states are formed in the total gap of homogeneous 2D material. A pair of these states are of…

Unknown changes in the crystalline order of regular TiO$_2$ result in the formation of black titania, which has garnered significant interest as a photocatalytic material due to the accompanying electronic changes. Herein, we determine the…

X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO3, TbScO3, and DyScO3. X-ray photoelectron…

We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…