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RESEARCH PAPER · Physical review. B./Physical review. B · 2017

Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

Yoyo Hinuma, Hiroyuki Hayashi, Yu Kumagai, Isao Tanaka, Fumiyasu Oba

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Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxidesOriginalFirst principles study of oxidation of Si-segregated α-Ti(0001) surfaces12A first-principles study of a real energetically stable MoN 2 nanosheet and its tunable electronic structure26Efficient first-principles prediction of solid stability: Towards chemical accuracy235Point Defects and p -Type Doping in ScN from First Principles62Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional114Design and exploration of semiconductors from first principles: A review of recent advances183Performance of the strongly constrained and appropriately normed density functional for solid-state materials185Bismuth Subcarbonate with Designer Defects for Broad-Spectrum Photocatalytic Nitrogen Fixation111Hubbard parameters from density-functional perturbation theory360Assessing the SCAN functional for itinerant electron ferromagnets83Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications173Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids23Active Sites in Heterogeneous Catalytic Reaction on Metal and Metal Oxide: Theory and Practice113Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional150Coordination corrected ab initio formation enthalpies0Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces214Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study36Dependency of f states in fluorite-type XO 2 (X = Ce, Th, U) on the stability and electronic state of doped transition metals11Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error53The partial reduction of clean and doped α-Fe2O3(0001) from first principles12Phase Segregation, Transition, or New Phase Formation of Plutonium Dioxide: The Roles of Transition Metals26First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs142Coordination corrected ab initio formation enthalpies60DFT-based study of the structural, electronic and hyperfine properties of the semiconducting alloys Sn1-xTixO2: HSE06 and non-regular TB-mBJ approach7Rationalizing accurate structure prediction in the meta-GGA SCAN functional86Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces32Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study56Modelling the bulk properties of ambient pressure polymorphs of zirconia29Tunable Redox Temperature of a Co3–xMnxO4 (0 ≤ x ≤ 3) Continuous Solid Solution for Thermochemical Energy Storage27High-Pressure Phase Transitions of Zinc Difluoride up to 55 GPa13Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O342Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites14Combined Neural Network Potential and Density Functional Theory Study of TiAl2O5Surface Morphology and Oxygen Reduction Reaction Overpotentials17Direct Observation of Alternating Octahedral and Prismatic Sodium Layers in O3‐Type Transition Metal Oxides98Predicting the Energetics of Hydrogen Intercalation in Metal Oxides Using Acid–Base Properties37Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO38Creation of rich oxygen vacancies in bismuth molybdate nanosheets to boost the photocatalytic nitrogen fixation performance under visible light illumination116Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt 1 /TiO 2 Catalysts32Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites33Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support40Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc31High-pressure phase transition of AB 3 -type compounds: case of tellurium trioxide3Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag 2 S: a first-principles study21Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 311Reactions of the Li2MnO3 Cathode in an All-Solid-State Thin-Film Battery during Cycling26Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO 2 Surfaces: A Frontier Orbital Approach47Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps168Lattice and electronic properties of VO$_2$ with the SCAN(+U) approach8The Band-Gap Studies of Short-Period CdO/MgO Superlattices26An automatic method for constructing machining process knowledge base from knowledge graph146First-principles study of Ti-doped sapphire. I. Formation and optical transition properties of titanium pairs14First-principles study of Ti-doped sapphire. II. Formation and reduction of complex defects11A machine learning approach to predict thermal expansion of complex oxides17Thermal Properties and Pressure-Dependent Elastic Constants of Cadmium Stannate as a Substrate for Mems: An Ab Initio Study9Understanding and controlling the formation of surface anion vacancies for catalytic applications12CO Oxidation with Atomically Dispersed Catalysts: Insights from the Energetic Span Model32The Sensitivity of Metal Oxide Electrocatalysis to Bulk Hydrogen Intercalation: Hydrogen Evolution on Tungsten Oxide105Metal–Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo 3 O 825Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide32Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations8Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO30Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study8First-principles calculations to investigate structural, electronic, mechanical, optical, thermophysical and vibrational properties of TaFeSb3Stability and electronic properties of layered NaMnO2 using the SCAN(+U)1Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals46MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility7A theoretical study on pseudo Mott phase transition of vanadium dioxide12Creating superconductivity in WB2 through pressure-induced metastable planar defects52Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO 315Nanolaminated Fe2AB2 and Mn2AB2 (A = Al,Si,Ga,In) materials and the assessment of their electronic correlations6Decisive role of electronic structure in electroanalysis for sensing materials: Insights from density functional theory23Theoretical design of optoelectronic semiconductors2Luminescence Mechanism of ns2 Ions in Cs2(Sn/Hf)Cl6 Revealed by First-Principles Calculations15Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ(0 < δ < 1) Modeled by DFT Methods11Strongly constrained and appropriately normed density functional theory exchange-correlation functional applied to rare earth oxides15Oxygen vacancies in α-(Al x Ga1−x )2O3 alloys: a first-principles study5Surface reactivity of VOx/CeO2 (1 1 1) and the impact of transition metal doping of CeO2 support on oxidative dehydrogenation of propane8Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index7Comparison of Matlantis and VASP Bulk Formation and Surface Energies in Metal Hydrides, Carbides, Nitrides, Oxides, and Sulfides13Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides6Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system7Efficient DFT prediction of chemical and structural stability using van der Waals correction: application for A3B2Ga3O12 garnets (A = Lu, Y and B = Al, Sc)0Physics of superconducting nickel oxides from first principles calculations0Surface and volume energies of α-, β-, and κ-Ga 2 O 3 under epitaxial strain induced by a sapphire substrate13Understanding the role of carboxylic acid surfactants in the growth inhibition effect during area-selective atomic layer deposition: the case of ZnO growth on Cu and Cu 2 O7Selective formation of metastable polymorphs in solid-state synthesis36Tailoring the Mechanical Properties of X–C–Si (X = Al, Mg) Alloys for Aerospace and Automotive Industries: An ab Initio Study3Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials3Where are the Excess Electrons in Subvalent Compounds? The Case of Ag7Pt2O73Electronic transport and optical properties of five different phases (α, β, ε, δ and γ) of Ga2O3: A first-principles study39Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning19Resonant transition metal Ti or Ta doping in high mobility transparent conducting CdO: The effects of doping concentration6Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations2Site-Sensitivity of CO Oxidation Kinetics Catalyzed by Atomically Dispersed Pt1/TiO29Thermodynamic modeling of the Hf-Ta-O system for the design of oxidation resistant HfC-TaC ceramics11Elucidating the Electrochemical Properties of LiFe0.5Mn1.5O4 as a High-Voltage, Low-Cost Material2Advancements and Challenges in the Integration of Indium Arsenide and Van der Waals Heterostructures16Employing the DFT engineering to tune the optoelectronic properties and mechanical performance of Europium-doped Barium Magnesium Silicate (BMS): a comparative study using HSE06 and GGA+U+SO functionals2Putting error bars on density functional theory36Water adsorption on ferroelectric PbTiO3 (0 0 1) surface: A density functional theory study9Effect of (001) and (111) epitaxial strain on Pnma perovskite oxides4Phase transition in the shape memory alloy NiTi described by the SCAN meta-GGA functional2Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2Exploring DFT+$\mathrm{U}$ parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling20First-principles study on defect levels of transition metal ions in near-inverse MgGa2O44Effect of Pressure on the Structural and Mechanical Properties of Cubic Silicon Carbide Reinforced with Aluminum and Magnesium3Effect of the surface morphology of alkaline-earth metal oxides on the oxidative coupling of methane1Atomic scale structure and dynamical properties of (TeO 2 ) 1− x –(Na 2 O) x glasses through first-principles modeling and XRD measurements1Optically active vibrations of extrinsic iron defects in zinc oxide0Impact of dopants and strains on the oxygen vacancy formation in VO21Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO 2 Nanoclusters6Atomic Scale Modeling via Molecular Dynamics and Machine Learning of Na2O-V2O5-TeO2 Glass-Based Cathodes0The Stability of TiO2 Phases Studied Using r2SCAN in the Hubbard-Corrected Density Functional Theory2Designing polymersomes with surface-integrated nanoparticles through hierarchical phase separation15X-ray crystallographic structural Profiling of Polyvinyl Alcohol (PVA) caped Nickel Oxide Nanoparticle18Theoretical Understanding of LaTaON2 Decorated With Metal Cocatalysts for Photocatalytic Hydrogen Evolution Reaction4Anomalous Diffusion of Metal Atoms on Oxide Surfaces: A Machine Learning Molecular Dynamics Study of Pt1/TiO24Structural and Electronic Properties of Corundum and Monoclinic (Al1‐xInx)2O3 Alloys by First‐Principles1Unexpected density functional dependence of the antipolar $\boldsymbol{Pbcn}$ phase in HfO27Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO 2 phase stability12Band gap engineering and electronic structure of Cu2Ni(Sn,Ge,Si)Se4 kesterites: A DFT perspective on new earth-abundant semiconductors for high-performance photovoltaics4Electronic states and fermiology of H3Ge and Li3Ge0Water oxidation mechanisms on ferroelectric PbTi O 3 (001) surface: A density functional theory study1Influence of octahedral ligand field distortions and temperature on the electrochromic response of tungsten oxides4Study of structural stability, mechanical and optoelectronic properties of new earth-abundant Cu2Ni(Sn,Ge,Si)Se4 kesterites for photovoltaic applications5Evaluation of Density Functionals for Si–O–C–H Molecule Thermochemistry0Design rules for improving dielectric constants of hafnium-based oxides0Effects of heteroatom doping on hydrogen uptake in tungsten oxide5Impact of surface vacancies on the dynamics of metal atoms on reducible oxides: an enhanced sampling study with machine-learned potentials for Pt 1 /TiO 22Ultralow lattice thermal conductivity and high thermoelectric performance in Ag2Se via defect-mediated phonon scattering5Thermochemical properties and glass transition of Na 2 O–Al 2 O 3 –P 2 O 5 system: a deep learning potential approach and its experimental validation1Comparison of SCAN + U and r2SCAN + U for charge density wave instability and lattice dynamics in CuTe0Diffusion quantum Monte Carlo calculation of the austenite and martensite phases of NiTi0Multifunctional properties of the double perovskite Ca₂GaAsO₆ investigated using density functional theory0First-principles calculations of vacancy and interstitial point defects in α-U, α-Zr, and δ-UZr20Metallization transition and electrical transport properties of ZnSiP2 under high pressure0Investigation on the Electronic, Optical, Mechanical, and Photovoltaic Properties of CuZn2InS4 Quaternary Chalcogenide0Cation Coordination Preferences toward Stacking Design in Layered Perovskites along the Perovskite [111] Direction0Tunable Low Thermal Expansion in Calcite-Type FeBO3 and CrBO3 Borates0

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  1. First principles study of oxidation of Si-segregated α-Ti(0001) surfaces

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  2. A first-principles study of a real energetically stable MoN 2 nanosheet and its tunable electronic structure

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  3. Efficient first-principles prediction of solid stability: Towards chemical accuracy

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  4. Point Defects and p -Type Doping in ScN from First Principles

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  5. Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

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  6. Design and exploration of semiconductors from first principles: A review of recent advances

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  7. Performance of the strongly constrained and appropriately normed density functional for solid-state materials

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  8. Bismuth Subcarbonate with Designer Defects for Broad-Spectrum Photocatalytic Nitrogen Fixation

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  12. Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids

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  13. Active Sites in Heterogeneous Catalytic Reaction on Metal and Metal Oxide: Theory and Practice

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  14. Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional

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  15. Coordination corrected ab initio formation enthalpies

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  16. Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces

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  17. Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study

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  18. Dependency of f states in fluorite-type XO 2 (X = Ce, Th, U) on the stability and electronic state of doped transition metals

    Physical Chemistry Chemical Physics · 2019-01-01

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  19. Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error

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  20. The partial reduction of clean and doped α-Fe2O3(0001) from first principles

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  21. Phase Segregation, Transition, or New Phase Formation of Plutonium Dioxide: The Roles of Transition Metals

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  22. First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs

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  23. Coordination corrected ab initio formation enthalpies

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  28. Modelling the bulk properties of ambient pressure polymorphs of zirconia

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  31. Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3

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  35. Predicting the Energetics of Hydrogen Intercalation in Metal Oxides Using Acid–Base Properties

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  36. Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3

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  37. Creation of rich oxygen vacancies in bismuth molybdate nanosheets to boost the photocatalytic nitrogen fixation performance under visible light illumination

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  38. Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt 1 /TiO 2 Catalysts

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  39. Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites

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  40. Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support

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  41. Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc

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  42. High-pressure phase transition of AB 3 -type compounds: case of tellurium trioxide

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  43. Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag 2 S: a first-principles study

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  44. Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 3

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  45. Reactions of the Li2MnO3 Cathode in an All-Solid-State Thin-Film Battery during Cycling

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  46. Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO 2 Surfaces: A Frontier Orbital Approach

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  47. Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

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  48. Lattice and electronic properties of VO$$_2$$ with the SCAN(+U) approach

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  49. The Band-Gap Studies of Short-Period CdO/MgO Superlattices

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  50. An automatic method for constructing machining process knowledge base from knowledge graph

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