DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

Validation of density-functional versus density-functional+U approaches for oxide ultrathin films

(2010) Giovanni Barcaro et al.   JOURNAL OF CHEMICAL PHYSICS

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

(2010) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

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

Polarizable interatomic force field forTiO2parametrized using density functional theory

(2010) X. J. Han et al.   PHYSICAL REVIEW B

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

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

Heat capacities and thermodynamic functions of TiO2 anatase and rutile: Analysis of phase stability

(2009) S. J. Smith et al.   AMERICAN MINERALOGIST

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

Gaining Insights into the Energetics of FePO4Polymorphs†

(2009) M. E. Arroyo y de Dompablo et al.   CHEMISTRY OF MATERIALS

Structural and electronic properties of lutecia from first principles

(2009) Lixin Ning et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of point defects in controlled self-doping of theTiO2(110) surface: Combined photoemission spectroscopy and density functional theory study

(2008) Michael Nolan et al.   PHYSICAL REVIEW B