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。Point defect model for the corrosion of steels in supercritical water: Part I, film growth kinetics
Yanhui Li et al.
CORROSION SCIENCE (2020)
Sn-Doped Hematite for Photoelectrochemical Water Splitting: The Effect of Sn Concentration
Siyuan Zhang et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2020)
Critical Assessment of the Thermodynamics of Vacancy Formation in Fe2O3 Using Hybrid Density Functional Theory
Amitava Banerjee et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Tuning metal oxide defect chemistry by thermochemical quenching
Shehab Shousha et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Doping α-Al2O3 to reduce its hydrogen permeability: Thermodynamic assessment of hydrogen defects and solubility from first principles
Vrindaa Somjit et al.
ACTA MATERIALIA (2019)
Unraveling the Role of Sn Segregation in the Electronic Transport of Polycrystalline Hematite: Raising the Electronic Conductivity by Lowering the Grain-Boundary Blocking Effect
Mario R. S. Soares et al.
ADVANCED ELECTRONIC MATERIALS (2019)
Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles
Bharat K. Medasani et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
In situ observation of picosecond polaron self-localisation in α-Fe2O3 photoelectrochemical cells
Ernest Pastor et al.
NATURE COMMUNICATIONS (2019)
On the Theoretical and Experimental Control of Defect Chemistry and Electrical and Photoelectrochemical Properties of Hematite Nanostructures
Jian Wang et al.
ACS APPLIED MATERIALS & INTERFACES (2019)
A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set
Joseph W. Bennett et al.
COMPUTATIONAL MATERIALS SCIENCE (2019)
CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
Mit H. Naik et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
Accessible switching of electronic defect type in SrTiO3 via biaxial strain
Yen-Ting Chi et al.
PHYSICAL REVIEW MATERIALS (2018)
Precision and efficiency in solid-state pseudopotential calculations
Gianluca Prandini et al.
NPJ COMPUTATIONAL MATERIALS (2018)
Oxygen self-diffusion mechanisms in monoclinic ZrO2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations
Jing Yang et al.
PHYSICAL REVIEW B (2018)
Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations
Tyler J. Smart et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
P. Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Anisotropic ion diffusion in α-Cr2O3: an atomistic simulation study
Penghui Cao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Hole localization in Fe2O3 from density functional theory and wave-function-based methods
Narjes Ansari et al.
PHYSICAL REVIEW MATERIALS (2017)
Thermomechanical stabilization of electron small polarons in SrTiO3 assessed by the quasiharmonic approximation
Mostafa Youssef et al.
PHYSICAL REVIEW B (2017)
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere et al.
SCIENCE (2016)
Understanding Hematite Doping with Group IV Elements: A DFT plus U Study
Zhaohui Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite
Jukka Vaari
SOLID STATE IONICS (2015)
Oxygen deficient α-Fe2O3 photoelectrodes: a balance between enhanced electrical properties and trap-mediated losses
Mark Forster et al.
CHEMICAL SCIENCE (2015)
Voltage-Controlled Nonstoichiometry in Oxide Thin Films: Pr0.1Ce0.9O2-δ Case Study
Di Chen et al.
ADVANCED FUNCTIONAL MATERIALS (2014)
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
Pseudopotentials periodic table: From H to Pu
Andrea Dal Corso
COMPUTATIONAL MATERIALS SCIENCE (2014)
Titanium incorporation into hematite photoelectrodes: theoretical considerations and experimental observations
C. X. Kronawitter et al.
ENERGY & ENVIRONMENTAL SCIENCE (2014)
The nature of excess electrons in anatase and rutile from hybrid DFT and RPA
Clelia Spreafico et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
The electrical conductivity of thin film donor doped hematite: from insulator to semiconductor by defect modulation
J. Engel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO2
Mostafa Youssef et al.
PHYSICAL REVIEW B (2014)
Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides
Paul Erhart et al.
PHYSICAL REVIEW B (2014)
Density functional theory based calculation of small-polaron mobility in hematite
Nicole Adelstein et al.
PHYSICAL REVIEW B (2014)
The Influence of Oxygen Content on the Thermal Activation of Hematite Nanowires
Yichuan Ling et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Hole transport in pure and doped hematite
Peilin Liao et al.
JOURNAL OF APPLIED PHYSICS (2012)
Intrinsic point-defect equilibria in tetragonal ZrO2: Density functional theory analysis with finite-temperature effects
Mostafa Youssef et al.
PHYSICAL REVIEW B (2012)
Modeling of iron diffusion in the iron oxides magnetite and hematite with variable stoichiometry
Samuel Hallstrom et al.
ACTA MATERIALIA (2011)
Solar Water Splitting: Progress Using Hematite (alpha-Fe2O3) Photoelectrodes
Kevin Sivula et al.
CHEMSUSCHEM (2011)
The history of the Point Defect Model for the passive state: A brief review of film growth aspects
Digby D. Macdonald
ELECTROCHIMICA ACTA (2011)
Boron-Silicon complex defects in GaAs: An ab initio study
R. Leitsmann et al.
JOURNAL OF APPLIED PHYSICS (2011)
Hybrid density functional theory band structure engineering in hematite
Zachary D. Pozun et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Electron Transport in Pure and Doped Hematite
Peilin Liao et al.
NANO LETTERS (2011)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
First-principles calculation of the infrared spectrum of hematite
Marc Blanchard et al.
AMERICAN MINERALOGIST (2008)
Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals
P. M. Derlet et al.
PHYSICAL REVIEW B (2007)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide
P Erhart et al.
PHYSICAL REVIEW B (2006)
Measurement of iron self-diffusion in hematite single crystals by secondary ion-mass spectrometry (SIMS) and comparison with cation self-diffusion in corundum-structure oxides
ACS Sabioni et al.
PHILOSOPHICAL MAGAZINE (2005)
Charge transport in metal oxides:: A theoretical study of hematite α-Fe2O3 -: art. no. 144305
N Iordanova et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
First-principles calculation of the structure and magnetic phases of hematite
G Rollmann et al.
PHYSICAL REVIEW B (2004)
First-principles theory of ionic diffusion with nondilute carriers
A Van der Ven et al.
PHYSICAL REVIEW B (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
