Papers citing Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
First principles study of oxidation of Si-segregated α-Ti(0001) surfaces
Japanese Journal of Applied Physics · 2017
Somesh Kr. Bhattacharya, Ryoji Sahara, Tomonori Kitashima, Kyosuke Ueda, Takayuki Narushima
Read original paper ↗ ·A first-principles study of a real energetically stable MoN 2 nanosheet and its tunable electronic structure
Journal of Materials Chemistry C · 2018
Yanli Wang, Yi Ding
Read original paper ↗ ·Efficient first-principles prediction of solid stability: Towards chemical accuracy
npj Computational Materials · 2018
Yubo Zhang, Daniil A. Kitchaev, Julia H. Yang, Tina Chen, Stephen T. Dacek, Rafael Sarmiento-Pérez, Maguel A. L. Marques, Haowei Peng, Gerbrand Ceder, John P. Perdew, Jianwei Sun
Read original paper ↗ ·Point Defects and p -Type Doping in ScN from First Principles
Physical Review Applied · 2018
Yu Kumagai, Naoki Tsunoda, Fumiyasu Oba
Read original paper ↗ ·Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional
Physical review. B./Physical review. B · 2018
Chandra Shahi, Jianwei Sun, John P. Perdew
Read original paper ↗ ·Design and exploration of semiconductors from first principles: A review of recent advances
Applied Physics Express · 2018
Fumiyasu Oba, Yu Kumagai
Read original paper ↗ ·Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Physical Review Materials · 2018
Eric B. Isaacs, Chris Wolverton
Read original paper ↗ ·Bismuth Subcarbonate with Designer Defects for Broad-Spectrum Photocatalytic Nitrogen Fixation
ACS Applied Materials & Interfaces · 2018
Chenmin Xu, Pengxiang Qiu, Liyuan Li, Huan Chen, Fang Jiang, Xin Wang
Read original paper ↗ ·Hubbard parameters from density-functional perturbation theory
Physical review. B./Physical review. B · 2018
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
Read original paper ↗ ·Assessing the SCAN functional for itinerant electron ferromagnets
Physical review. B./Physical review. B · 2018
Marcus Ekholm, Davide Gambino, H. Johan M. Jönsson, Ferenc Tasnádi, Björn Alling, Igor A. Abrikosov
Read original paper ↗ ·Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications
Physical Review Materials · 2018
Gopalakrishnan Sai Gautam, Emily A. Carter
Read original paper ↗ ·Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
The Journal of Chemical Physics · 2018
Fabien Tran, Péter Kovács, Leila Kalantari, Georg K. H. Madsen, Peter Blaha
Read original paper ↗ ·Active Sites in Heterogeneous Catalytic Reaction on Metal and Metal Oxide: Theory and Practice
Catalysts · 2018
Yanbo Pan, Xiaochen Shen, Libo Yao, Abdulaziz Bentalib, Zhenmeng Peng
Read original paper ↗ ·Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional
npj Computational Materials · 2018
Arup Chakraborty, Mudit Dixit, Doron Aurbach, Dan T. Major
Read original paper ↗ ·Coordination corrected ab initio formation enthalpies
arXiv (Cornell University) · 2018
Rico Friedrich, Demet Usanmaz, Corey Oses, Andrew Supka, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, Stefano Curtarolo
Read original paper ↗ ·Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces
The Journal of Physical Chemistry C · 2018
Yoyo Hinuma, Takashi Toyao, Takashi Kamachi, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken‐ichi Shimizu
Read original paper ↗ ·Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study
Physical Review Materials · 2018
Yoyo Hinuma, Yu Kumagai, Isao Tanaka, Fumiyasu Oba
Read original paper ↗ ·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
Qian Ding, Ruizhi Qiu, Bingyun Ao
Read original paper ↗ ·Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error
The Journal of Chemical Physics · 2019
Yubo Zhang, James W. Furness, Bing Xiao, Jianwei Sun
Read original paper ↗ ·The partial reduction of clean and doped α-Fe2O3(0001) from first principles
Applied Catalysis A General · 2019
Alyssa J. R. Hensley, Yong Wang, Jean‐Sabin McEwen
Read original paper ↗ ·Phase Segregation, Transition, or New Phase Formation of Plutonium Dioxide: The Roles of Transition Metals
Inorganic Chemistry · 2019
Bingyun Ao, Jun Tang, Xiaoqiu Ye, Ran Tao, Ruizhi Qiu
Read original paper ↗ ·First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs
Physical Review Materials · 2019
Tomoya Gake, Yu Kumagai, Fumiyasu Oba
Read original paper ↗ ·Coordination corrected ab initio formation enthalpies
npj Computational Materials · 2019
Rico Friedrich, Demet Usanmaz, Corey Oses, Andrew Supka, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, Stefano Curtarolo
Read original paper ↗ ·DFT-based study of the structural, electronic and hyperfine properties of the semiconducting alloys Sn1-xTixO2: HSE06 and non-regular TB-mBJ approach
Materials Chemistry and Physics · 2019
Arles Victor Gil Rebaza, L. A. Errico, Eitel L. Peltzer y Blanca, A. M. Mudarra Navarro
Read original paper ↗ ·Rationalizing accurate structure prediction in the meta-GGA SCAN functional
Physical review. B./Physical review. B · 2019
Julia H. Yang, Daniil A. Kitchaev, Gerbrand Ceder
Read original paper ↗ ·Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces
The Journal of Physical Chemistry C · 2019
Takashi Kamachi, Toshinobu Tatsumi, Takashi Toyao, Yoyo Hinuma, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken‐ichi Shimizu
Read original paper ↗ ·Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study
Physical Review Materials · 2019
Yoyo Hinuma, Tomoya Gake, Fumiyasu Oba
Read original paper ↗ ·Modelling the bulk properties of ambient pressure polymorphs of zirconia
Physical Chemistry Chemical Physics · 2020
Maicon Delarmelina, Matthew G. Quesne, C. Richard A. Catlow
Read original paper ↗ ·Tunable Redox Temperature of a Co3–xMnxO4 (0 ≤ x ≤ 3) Continuous Solid Solution for Thermochemical Energy Storage
ACS Applied Materials & Interfaces · 2020
Abdelali Zaki, Javier Carrasco, Daniel Bielsa, Abdessamad Faik
Read original paper ↗ ·High-Pressure Phase Transitions of Zinc Difluoride up to 55 GPa
Inorganic Chemistry · 2020
Dominik Kurzydłowski, Anna Oleksiak, Sharad Babu Pillai, Prafulla Kumar Jha
Read original paper ↗ ·Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3
The Journal of Physical Chemistry C · 2020
Yoyo Hinuma, Takashi Kamachi, Nobutsugu Hamamoto, Motoshi Takao, Takashi Toyao, Ken‐ichi Shimizu
Read original paper ↗ ·Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites
Physical Review Materials · 2020
Ha‐Jun Sung, Yasuhide Mochizuki, Fumiyasu Oba
Read original paper ↗ ·Combined Neural Network Potential and Density Functional Theory Study of TiAl2O5Surface Morphology and Oxygen Reduction Reaction Overpotentials
The Journal of Physical Chemistry C · 2020
Mitchell C. Groenenboom, Rachel M. Anderson, James A. Wollmershauser, Derek J. Horton, Steven A. Policastro, John A. Keith
Read original paper ↗ ·Direct Observation of Alternating Octahedral and Prismatic Sodium Layers in O3‐Type Transition Metal Oxides
Advanced Energy Materials · 2020
Jae Chul Kim, Deok‐Hwang Kwon, Julia H. Yang, Hyunchul Kim, Shou‐Hang Bo, Lijun Wu, Haegyeom Kim, Dong‐Hwa Seo, Tan Shi, Jingyang Wang, Yimei Zhu, Gerbrand Ceder
Read original paper ↗ ·Predicting the Energetics of Hydrogen Intercalation in Metal Oxides Using Acid–Base Properties
ACS Applied Materials & Interfaces · 2020
Evan V. Miu, Giannis Mpourmpakis, James R. McKone
Read original paper ↗ ·Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3
npj Quantum Materials · 2020
Raimundas Sereika, Peitao Liu, Bongjae Kim, Sooran Kim, Jianbo Zhang, Bijuan Chen, Kazunari Yamaura, Changyong Park, Cesare Franchini, Yang Ding, Ho‐kwang Mao
Read original paper ↗ ·Creation of rich oxygen vacancies in bismuth molybdate nanosheets to boost the photocatalytic nitrogen fixation performance under visible light illumination
Chemical Engineering Journal · 2020
Gui Li, Weiyi Yang, Shuang Gao, Qianqian Shen, Jinbo Xue, Kexin Chen, Qi Li
Read original paper ↗ ·Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt 1 /TiO 2 Catalysts
The Journal of Physical Chemistry C · 2020
Nicholas D. Humphrey, Selin Bac, Shaama Mallikarjun Sharada
Read original paper ↗ ·Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
The Journal of Physical Chemistry C · 2020
Beata Bajorowicz, Alicja Mikołajczyk, Henry P. Pinto, Magdalena Miodyńska, Wojciech Lisowski, Tomasz Klimczuk, Ifat Kaplan‐Ashiri, Miri Kazes, Dan Oron, Adriana Zaleska‐Medynska
Read original paper ↗ ·Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support
The Journal of Physical Chemistry C · 2020
Yoyo Hinuma, Takashi Toyao, Nobutsugu Hamamoto, Motoshi Takao, Ken‐ichi Shimizu, Takashi Kamachi
Read original paper ↗ ·Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc
Physical Chemistry Chemical Physics · 2021
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Takashi Kamachi, Ken‐ichi Shimizu
Read original paper ↗ ·High-pressure phase transition of AB 3 -type compounds: case of tellurium trioxide
RSC Advances · 2021
Dominik Kurzydłowski, Mikhail A. Kuzovnikov, M. Tkacz
Read original paper ↗ ·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
Physical Chemistry Chemical Physics · 2021
Ho Ngoc Nam, Ryo Yamada, Haruki Okumura, Tien Quang Nguyen, Katsuhiro Suzuki, Hikari Shinya, Akira Masago, Tetsuya Fukushima, Kazunori Satō
Read original paper ↗ ·Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 3
Physical Chemistry Chemical Physics · 2021
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Zen Maeno, Ken‐ichi Shimizu
Read original paper ↗ ·Reactions of the Li2MnO3 Cathode in an All-Solid-State Thin-Film Battery during Cycling
ACS Applied Materials & Interfaces · 2021
Kazuhiro Hikima, Yoyo Hinuma, Keisuke Shimizu, Masaaki Hirayama, Sou Taminato, Masaaki Hirayama, Takuya Masuda, Kazuhisa Tamura, Masaaki Hirayama
Read original paper ↗ ·Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO 2 Surfaces: A Frontier Orbital Approach
The Journal of Physical Chemistry C · 2021
Nobutsugu Hamamoto, Toshinobu Tatsumi, Motoshi Takao, Takashi Toyao, Yoyo Hinuma, Ken‐ichi Shimizu, Takashi Kamachi
Read original paper ↗ ·Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Applied Sciences · 2021
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov, Ismaïla Dabo
Read original paper ↗ ·Lattice and electronic properties of VO$$_2$$ with the SCAN(+U) approach
Journal of the Korean Physical Society · 2021
Sooran Kim
Read original paper ↗ ·The Band-Gap Studies of Short-Period CdO/MgO Superlattices
Nanoscale Research Letters · 2021
E. Przeździecka, Paweł Strąk, A. Wierzbicka, Abinash Adhikari, Anastasiia Lysak, Piotr W. Sybilski, J.M. Sajkowski, Aleksandra Seweryn, A. Kozanecki
Read original paper ↗ ·An automatic method for constructing machining process knowledge base from knowledge graph
Robotics and Computer-Integrated Manufacturing · 2021
Liang Guo, Fu Yan, Tian Li, Yang Tao, Yuqian Lu
Read original paper ↗ ·