相关论文: Electronic Structure and Optical Properties of the…
We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the…
TiO$_2$ anatase doped with Co has been recently reported to exhibit room-temperature ferromagnetism. $Ab$ $initio$ study on substitutional Co doping, however, yielded much larger magnetic moment for Co than experiment. Our calculations…
In this paper, I demonstrate a density functional theory plus dynamical mean field theory study on the electronic properties of doped $TiO_2$ rutile as well as another tetragonal phase anatase with oxygen vacancy. The density of states and…
Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and…
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…
An external electric field induced reversible modulation of room temperature magnetic moment is achieved in an epitaxial and insulating thin film of dilutely cobalt-doped anatase TiO2. This first demonstration of electric field effect in…
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…
We demonstrate that room-temperature ferromagnetism in epitaxial Co-doped TiO2 anatase is driven by electron-mediated exchange interaction, and not by metallic Co clusters. Co(II) substitutes for Ti(VI) in the lattice and produces oxygen…
This letter reports on the magnetic properties of Ti1-xCoxO2 anatase phase nanopowders with different Co contents. It is shown that oxygen vacancies play a fundamental role in promoting the long-range ferromagnetic order in the material…
Here we present a study of magnetism in \CTO\ anatase films grown by pulsed laser deposition under a variety of oxygen partial pressures and deposition rates. Energy-dispersive spectrometry and transition electron microscopy analyses…
Magneto-optical spectroscopy of a transparent ferromagnetic semiconductor, anatase TiO2 doped with Co, is carried out at room temperature. A large magneto-optical response with ferromagnetic field dependence is observed throughout from…
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic…
Colloidal cobalt-doped TiO2 (anatase) nanocrystals were synthesized and studied by electronic absorption, magnetic circular dichroism, transmission electron microscopy, magnetic susceptibility, cobalt K-shell X-ray absorption spectroscopy,…
We have explored the effects of the Li intercalation on the electronic and magnetic properties of transition-metal (TM) doped anatase TiO$_2$. By Li intercalation, Mn-doped TiO$_2$ exhibits the insulator to metal transition. On the other…
We carried out density functional theory calculations to model the electronic structure and the magnetic interactions in copper doped anatase and rutile titanium dioxide in order to shed light on the potential of these systems as magnetic…
Pulsed laser deposited films of Co doped anatase TiO2 are examined for Co substitutionality, ferromagnetism, transport, magnetotransport and optical properties. Our results show limited solubility (up to ~ 2 %) of Co in the as-grown films…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…