Generalized Gradient Approximation Made Simple
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October 1996 |
Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
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May 2008 |
Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO 2 , MnO, and NiO : Photoemission spectra and effective masses of oxide semiconductors
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October 2013 |
Quasiparticle and optical properties of rutile and anatase
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August 2010 |
Highly rectifying p-ZnCo 2 O 4 /n-ZnO heterojunction diodes
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January 2014 |
Light-Induced Charge Separation in Anatase TiO 2 Particles
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April 2005 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998 |
Accurate prediction of defect properties in density functional supercell calculations
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November 2009 |
Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems
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February 2011 |
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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December 1982 |
Optical Absorption by Polarons in Rutile (TiO2) Single Crystals
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January 1968 |
Compensation of -Type Doping in ZnSe: The Role of Impurity-Native Defect Complexes
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February 1995 |
Exchange and Correlation Effects in Electronic Excitations of
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December 2006 |
Hole localization in Al doped silica: A DFT+U description
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October 2006 |
Hole localization in [AlO4]0 defects in silica materials
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April 2005 |
Polaronic trapping of electrons and holes by native defects in anatase
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December 2009 |
Electron spin resonance of the F-centre in ZnS
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September 1967 |
Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder
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October 2013 |
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
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August 2009 |
Reduced and n-Type Doped TiO 2 : Nature of Ti 3+ Species
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September 2009 |
Synthesis and characterization of spinel type ZnCo 2 O 4 as a novel anode material for lithium ion batteries
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February 2004 |
Cobaltous Oxide with the Zinc Blende/Wurtzite-type Crystal Structure
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March 1962 |
Polarons in crystalline and non-crystalline materials
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November 2001 |
Li-Doped Cr 2 MnO 4 : A New p-Type Transparent Conducting Oxide by Computational Materials Design
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May 2013 |
The magnetic properties of the oxygen–hole aluminum centers in crystalline SiO 2 . I. [AlO 4 ] 0
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November 1981 |
Electron transport via polaron hopping in bulk : A density functional theory characterization
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May 2007 |
Multivalency of Group 15 Dopants in SnO 2
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August 2014 |
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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August 1965 |
Ab initio study of electron and hole transport in pure and doped MnO and MnO:ZnO alloy
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January 2013 |
Magnesium, nitrogen codoped Cr 2 O 3 : A p-type transparent conducting oxide
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September 2011 |
Quasiparticle Self-Consistent Theory
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June 2006 |
Computational design of low-band-gap double perovskites
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October 2012 |
Cyclotron resonance of electrons and of holes in cuprous oxide, Cu 2 O
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April 1976 |
Surface and bulk electrical properties of the hematite phase Fe2O3
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October 1991 |
O − bound small polarons in oxide materials
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October 2006 |
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
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July 2005 |
Photoinduced electron paramagnetic resonance study of electron traps in TiO2 crystals: Oxygen vacancies and Ti3+ ions
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April 2009 |
Hole Trapping at Al impurities in Silica: A Challenge for Density Functional Theories
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March 2001 |
Band-structure calculations for the 3 transition metal oxides in
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February 2013 |
Predicting polaronic defect states by means of generalized Koopmans density functional calculations
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September 2010 |
High mobility n ‐type charge carriers in large single crystals of anatase (TiO 2 )
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January 1994 |
Direct View at Excess Electrons in Rutile and Anatase
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August 2014 |
Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
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April 2012 |
Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors
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October 2004 |
Small-polaron versus band conduction in some transition-metal oxides
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January 1970 |
Wurtzite CoO
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February 2005 |
Synthesis and chemistry of chromium in CrAPO-5 molecular sieves
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June 1994 |
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
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June 2009 |
How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis
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September 2014 |
The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review
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August 2002 |
Magnetic Properties of FeS 2 and CoS 2
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February 1968 |
p -type conductivity in CuCr1−xMgxO2 films and powders
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June 2001 |
Electrons in lattice fields
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July 1954 |
Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides
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October 2011 |
First-principles modeling of localized states with the approach
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July 2010 |
An ab initio model of electron transport in hematite (α-Fe2O3) basal planes
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April 2003 |
Band alignment of rutile and anatase TiO2
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July 2013 |
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
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May 2013 |
Hole Transport in Pure NiO Crystals
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January 1973 |
Band gaps and electronic structure of transition-metal compounds
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July 1985 |
First-principles study of transparent p -type conductive and related compounds
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January 2002 |
Solution deposited NiO thin-films as hole transport layers in organic photovoltaics
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August 2010 |
Defect Tolerant Semiconductors for Solar Energy Conversion
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March 2014 |
A transparent metal: Nb-doped anatase TiO2
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June 2005 |
Dual behavior of excess electrons in rutile TiO 2
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January 2013 |
Understanding the p-type defect chemistry of CuCrO2
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January 2011 |
Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu VO and Ag VO as a case study
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October 2011 |
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
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September 2008 |
The lifetime of electrons, holes and excitons before self-trapping
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September 1977 |
Proof that in density-functional theory
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December 1978 |
Polaronic effects in TiO calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
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April 2011 |
Ionization Potentials of Solids: The Importance of Vertex Corrections
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March 2014 |
Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO
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April 2011 |
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
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October 2008 |
Self-Compensation Limited Conductivity in Binary Semiconductors. I. Theory
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May 1964 |
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO
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November 2012 |
Calculation of point defects in rutile TiO by the screened-exchange hybrid functional
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August 2012 |
The electronic structure of impurities and other point defects in semiconductors
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October 1978 |
Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutile
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December 2009 |
Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation
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October 2010 |
Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4
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August 2011 |
All-Electron Self-Consistent Approximation: Application to Si, MnO, and NiO
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September 2004 |
The calculation of the self-trapping energy in crystals with mixed valence band
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October 1992 |
ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide
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January 2007 |
Studies of polaron motion
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November 1959 |
Quasiparticle band structure based on a generalized Kohn-Sham scheme
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September 2007 |
Hole drift velocity in silicon
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October 1975 |
Generalized Koopmans density functional calculations reveal the deep acceptor state of in ZnO
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May 2010 |
Large electron mass anisotropy in a -electron-based transparent conducting oxide: Nb-doped anatase epitaxial films
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April 2009 |
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
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June 2008 |
Sensitized Zinc–Cobalt–Oxide Spinel p-Type Photoelectrode
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October 2014 |
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state
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April 2010 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Ground state of the singly ionized oxygen vacancy in rutile TiO 2
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September 2013 |
Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional Approach
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September 2010 |
DFT+U study of defects in bulk rutile TiO2
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October 2010 |
Self-energy and excitonic effects in the electronic and optical properties of crystalline phases
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July 2010 |
Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A study
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January 2015 |
Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl
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December 2005 |
Intrinsic small polarons in rutile TiO
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March 2013 |
Band convergence and linearization error correction of all-electron calculations: The extreme case of zinc oxide
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February 2011 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
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December 2006 |
An investigation of doping of SnO2 by ion implantation and application of ion-implanted films as gas sensors
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June 1996 |
Transparent conducting p-type NiO thin films prepared by magnetron sputtering
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December 1993 |
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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April 2008 |
Exchange and correlation in open systems of fluctuating electron number
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October 2007 |
Intrinsic -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of , , and ZnO
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December 2009 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Electronic correlation effects in reduced rutile within the method
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September 2010 |
Comparison of ZnO-Based JFET, MESFET, and MISFET
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June 2013 |
Inverse design approach to hole doping in ternary oxides: Enhancing -type conductivity in cobalt oxide spinels
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November 2011 |
Comment on “Intrinsic -type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of , , and ZnO”
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February 2011 |
Implementation and performance of the frequency-dependent method within the PAW framework
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July 2006 |
Triplet ground state of the neutral oxygen-vacancy donor in rutile
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March 2014 |