相关论文: Quasiparticle and Optical Properties of Rutile and…

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…

The nuclear quadrupole interaction of the I=5/2 state of the nuclear probes 111Cd and 181Ta in the anatase and rutile polymorphs of bulk TiO2 was studied using the time differential perturbed angular correlation (TDPAC). The fast-slow…

Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron…

A combined approach of first-principles density-functional calculations and the systematic cluster-expansion scheme is presented. The dipole, quadrupole, and Coulomb matrix elements obtained from ab initio calculations are used as an input…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

The full monolayer of pentacene adsorbed on rutile TiO$_2$(110) provides an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the internal interface between…

The recent identification of strongly bound excitons in room temperature anatase TiO$_2$ single crystals and nanoparticles underscores the importance of bulk many-body effects in samples used for applications. Here, for the first time, we…

We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…

We have theoretically studied exciton states and photoluminescence spectra of strained wurtzite AlGaN/GaN quantum-well heterostructures. The electron and hole energy spectra are obtained by numerically solving the Schr\"odinger equation,…

We present theoretical approach that allows for calculation of optical functions for Cu$_2$O Quantum Well (QW) with Rydberg excitons in an external magnetic field of an arbitrary field strength. Both Faraday and Voigt configurations are…

Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…

Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent…

We report on a calculation of the quantized energy spectrum and quasiparticle eigenfunctions for low lying excitations in the mixed state of clean d-wave superconductors. Our study is based on an approximate analytical solution of the…

The energy and photoluminescence spectra of a two-dimensional electron gas in the fractional quantum Hall regime are studied. The single-particle properties of reversed-spin quasielectrons (QE$_{\rm R}$'s) as well as the pseudopotentials of…

We report optical measurements demonstrating that the low-energy relaxation rate ($1/\tau$) of the conduction electrons in Sr$_2$RuO$_4$ obeys scaling relations for its frequency ($\omega$) and temperature ($T$) dependence in accordance…

We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…

Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…

The Ruddlesden-Popper (RP) homologous series Sr$_{n+1}$Ti$_{n}$O$_{3n+1}$ provides a useful template for the study and control of the effects of dimensionality and quantum confinement on the excited state properties of the complex oxide…

The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…

Anatase is a metastable polymorph of TiO$_2$. In contrast to the more widely-studied TiO$_2$ rutile, O vacancies (V$_\mathrm O$'s) are not stable at the anatase (101) surface. Low-temperature STM shows that surface V$_\mathrm O$'s, created…