相关论文: Ab Initio Study of Phase Stability in Doped TiO2

Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…

A systematic study of electronic structure and band gap states is conducted to analyze the mono doping and charge compensated codoping of rutile TiO2 with Rh and Nb, using the DFT+U approach. Doping of rutile TiO2 with Rh atom induces…

A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…

Amorphous metal oxide thin-film transistors (TFT) are fabricated using InOx-based semiconductors doped with TiO2, WO3 or SiO2. Although density of dopant is low in the film, change in the electrical properties showed strong dependence on…

Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

Density functional theory (DFT) calculations are carried out to study the structure and electronic structure of amorphous zinc oxide (a-ZnO). The models were prepared by the "melt-quench" method. The models are chemically ordered with some…

Cubic SrTiO$_{3}$ becomes tetragonal below 105 K. The antiferrodistortive (AFD) distortion leads to clockwise and counter-clockwise rotation of adjacent TiO$_{6}$ octahedra. This insulator becomes a metal upon the introduction of extremely…

It is noteworthy that chemical substitution of BaFe2As2 (122) with the noble elements Cu and Au gives superconductivity with a maximum Tc=3 K, while Ag substitution (Ag-122) stays antiferromagnetic. For Ba(Fe1-xTMx)2As2, TM= Cu, Au, or Ag,…

Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…

Combining LSDA+$U$ and an analysis of superexchange interactions beyond DFT, we describe the magnetic ground states in rutile and anatase Cr-doped TiO$_2$. In parallel, we correct our LSDA+$U$ ground state through GW corrections…

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…

The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…

Topological insulators doped with magnetic impurities has become a promising candidate for Quantum Anomalous Hall Effect (QAHE) in the dilute doping limit. The crucial factor in realizing the QAHE in these systems is the spontaneous…

The electronic and magnetic properties of TiO$_2$, TiO$_{1.75}$, TiO$_{1.75}$N$_{0.25}$, and TiO$_{1.75}$F$_{0.25}$ compounds have been studied by using \emph{ab initio} electronic structure calculations. TiO$_2$ is found to evolve from a…

Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic…

Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the…

We perform extensive molecular dynamics simulations of dense liquids composed of bidisperse dimer- and ellipse-shaped particles in 2D that interact via repulsive contact forces. We measure the structural relaxation times obtained from the…

A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…

We use first-principles density functional theory (DFT) calculations to investigate the ground state structures of both BaCeO_{3} (BC) and Pd-doped BC (BCP). The relaxed structures match closely with recent experimental scattering studies,…