Semiconducting transition-metal oxides based ond5cations: Theory for MnO and Fe2O3

Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes

(2011) Kevin Sivula et al.   ChemSusChem

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Holes bound as small polarons to acceptor defects in oxide materials: why are their thermal ionization energies so high?

(2011) O F Schirmer   JOURNAL OF PHYSICS-CONDENSED MATTER

Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4

(2011) Arpun R. Nagaraja et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

(2011) Peilin Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Inverse design approach to hole doping in ternary oxides: Enhancingp-type conductivity in cobalt oxide spinels

(2011) J. D. Perkins et al.   PHYSICAL REVIEW B

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4and Ag3VO4as a case study

(2011) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

Predicting polaronic defect states by means of generalized Koopmans density functional calculations

(2010) Stephan Lany   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation

(2010) A. Schrön et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment

(2009) Cyrus Wadia et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Photoelectrocatalytic materials for environmental applications

(2009) Huanjun Zhang et al.   JOURNAL OF MATERIALS CHEMISTRY

Polaronic trapping of electrons and holes by native defects in anataseTiO2

(2009) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Origin ofp-type conduction in single-crystalCuAlO2

(2009) J. Tate et al.   PHYSICAL REVIEW B

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

(2009) C. Rödl et al.   PHYSICAL REVIEW B

Magnetic interactions ofCr−CrandCo−Coimpurity pairs inZnOwithin a band-gap corrected density functional approach

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B