Related papers: Density functional study of oxygen vacancies at th…
We study the effect of oxygen vacancies on the electronic structure of the model strongly correlated metal SrVO$_3$. By means of angle-resolved photoemission (ARPES) synchrotron experiments, we investigate the systematic effect of the UV…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
The influence of the electric field and electric current on the behavior of oxygen vacancies (VOs) in TiO2 anatase was investigated with Scanning Tunneling Microscopy (STM). At the anatase (101) surface VOs are not stable; they migrate into…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3…
Surfaces of homoepitaxially grown TiO2-terminated SrTiO3(001) were studied in situ with scanning tunneling microscopy and spectroscopy. By controlling the Ti/Sr ratio, two-dimensional domains of highly ordered linear nanostructures,…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
In this comment on "Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite" (arXiv:2307.16892 [cond-mat.supr-con]), we discuss the flat half-occupied two-band manifold that appears in…
The oxide interface SrTiO3/LaAlO3 supports a 2D electron liquid displaying superconductivity and magnetism, while allowing for a continuous control of the electron density using a gate. Our recent measurements have shown a similar…
Using a combination of density functional theory calculations with an on-site Coulomb repulsion term (DFT+$U$) and Boltzmann transport theory within the constant relaxation time approximation, we explore the effect of oxygen vacancies on…
Motivated by recent spin- and angular-resolved photoemission (SARPES) measurements performed on the two-dimensional electronic states confined near the (001) surface of SrTiO$_3$ in the presence of oxygen vacancies, we explore their spin…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
Monolayer FeSe on SrTiO$_3$ superconducts with reported $T_\mathrm{c}$ as high as 100 K, but the dramatic interfacial $T_\mathrm{c}$ enhancement remains poorly understood. Oxygen vacancies in SrTiO$_3$ are known to enhance the interfacial…
We demonstrate that a nonzero concentration $n_v$ of static, randomly-placed vacancies in graphene leads to a density $w$ of zero-energy quasiparticle states at the band-center $\epsilon=0$ within a tight-binding description with…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…