相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Gaining Insights into the Energetics of FePO4 Polymorphs
M. E. Arroyo y de Dompablo et al.
CHEMISTRY OF MATERIALS (2010)
Validation of density-functional versus density-functional plus U approaches for oxide ultrathin films
Giovanni Barcaro et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA plus U Calculations
Benjamin J. Morgan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation
A. Schroen et al.
PHYSICAL REVIEW B (2010)
Polarizable interatomic force field for TiO2 parametrized using density functional theory
X. J. Han et al.
PHYSICAL REVIEW B (2010)
First-principles modeling of localized d states with the GW@LDA+U approach
Hong Jiang et al.
PHYSICAL REVIEW B (2010)
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
V. L. Chevrier et al.
PHYSICAL REVIEW B (2010)
Hybrid functional studies of the oxygen vacancy in TiO2
A. Janotti et al.
PHYSICAL REVIEW B (2010)
Heat capacities and thermodynamic functions of TiO2 anatase and rutile: Analysis of phase stability
Stacey J. Smith et al.
AMERICAN MINERALOGIST (2009)
Lithium Insertion and Transport in the TiO2-B Anode Material: A Computational Study
Corinne Arrouvel et al.
CHEMISTRY OF MATERIALS (2009)
Structural and electronic properties of lutecia from first principles
Lixin Ning et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA plus U, and hybrid DFT calculations
Emanuele Finazzi et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface:: Combined photoemission spectroscopy and density functional theory study
Michael Nolan et al.
PHYSICAL REVIEW B (2008)
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
M. Veronica Ganduglia-Pirovano et al.
SURFACE SCIENCE REPORTS (2007)
Electrochemical data transferability within LiyVOXO4 (X = Si, Ge0.5Si0.5, Ge, Si0.5As0.5, Si0.5P0.5, As, P) polyoxyanionic compounds
M. E. Arroyo-de Dompablo et al.
CHEMISTRY OF MATERIALS (2007)
Electron transport via polaron hopping in bulk TiO2:: A density functional theory characterization
N. Aaron Deskins et al.
PHYSICAL REVIEW B (2007)
Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes:: Performances of different exchange-correlation functionals
Frederic Labat et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ultrastiff cubic TiO2 identified via first-principles calculations
Varghese Swamy et al.
PHYSICAL REVIEW LETTERS (2007)
First-principles LDA plus U and GGA plus U study of cerium oxides: Dependence on the effective U parameter
Christoph Loschen et al.
PHYSICAL REVIEW B (2007)
TiO2 stability landscape:: Polymorphism, surface energy, and bound water energetics
Andrey A. Levchenko et al.
CHEMISTRY OF MATERIALS (2006)
Relation between the magnetic properties and the crystal and electronic structures of manganese spinels LiNi0.5Mn1.5O4 and LiCu0.5Mn1.5O4-δ (0<δ<0.125)
N. Biskup et al.
JOURNAL OF APPLIED PHYSICS (2006)
Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system
Kristin Persson et al.
GEOPHYSICAL RESEARCH LETTERS (2006)
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)
Jochen Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
First-principles study of pressure-induced phase transition in the strongly correlated compound YCrO4
Linyan Li et al.
PHYSICAL REVIEW B (2006)
Screened hybrid density functionals applied to solids -: art. no. 154709
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spin transitions in the FexMn1-xS2 system
K Persson et al.
PHYSICAL REVIEW B (2006)
A theoretical study on the electronic structures of TiO2:: Effect of Hartree-Fock exchange
YF Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Strong polaronic effects on rutile TiO2 electronic band edges -: art. no. 231912
C Persson et al.
APPLIED PHYSICS LETTERS (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Phase separation in LixFePO4 induced by correlation effects -: art. no. 201101
F Zhou et al.
PHYSICAL REVIEW B (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First-principles calculations of the phase stability of TiO2 -: art. no. 224112
J Muscat et al.
PHYSICAL REVIEW B (2002)
Energetics of nanocrystalline TiO2
MR Ranade et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
High-pressure polymorphs of anatase TiO2
T Arlt et al.
PHYSICAL REVIEW B (2000)