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RESEARCH PAPER · Physical review. B./Physical review. B · 2016

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Nenian Charles, James M. Rondinelli

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Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principlesOriginalChemical and Lattice Stability of the Tin Sulfides90Elastic constants and mechanical properties of PEDOT from first principles calculations28The surface and catalytic chemistry of the first row transition metal phosphides in deoxygenation26Band gap and mobility of epitaxial perovskite BaSn1−xHfxO3 thin films6Expanding frontiers in materials chemistry and physics with multiple anions927Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory183Structural, elastic, thermodynamic, and electronic properties of BaHfO3: A first-principles study using GGA-PBEsol + TB-mBJ approach5Performance of the strongly constrained and appropriately normed density functional for solid-state materials185Multiferroism in Iron-Based Oxyfluoride Perovskites20Interfacial electronic properties of ferroelectric nanocomposites for energy storage application29Heteroanionic Materials by Design: Progress Toward Targeted Properties236Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order16A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods35X-ray derived experimental charge density distribution in two isostructural oxyfluorotellurates, FeTeO3F and GaTeO3F3Electronic and Vibrational Contributions to the Bulk Stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations0Thermally stimulated relaxation and behaviors of oxygen vacancies in SrTiO3 single crystals with (100), (110) and (111) orientations10Evaluating optimal U for 3d transition-metal oxides within the SCAN+ U framework101Oxyfluoride superlattices KTaO3/KMF3 (M=Zn,Ni) : Structural and electronic phenomena6Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb,Ta)O 2 N oxynitrides6The effect of chemical composition on the properties of LTA zeolite: A theoretical study33Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts7Perovskite-like K3TiOF5 Exhibits (3 + 1)-Dimensional Commensurate Structure Induced by Octahedrally Coordinated Potassium Ions10Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF52Synthesis of Fluoride-Substituted Layered Perovskites ZnMoO4 with an Enhanced Photocatalytic Activity9Structural Properties and Magnetic Ground States of 100 Binary d-Metal Oxides Studied by Hybrid Density Functional Methods38Assessing the performance of exchange-correlation functionals on lattice constants of binary solids at room temperature within the quasiharmonic approximation19Heteroanionic stabilization of Ni1+ with nonplanar coordination in layered nickelates2Computational insights into the deoxygenation reaction of biomass-derived phenolic compounds over Ni2P (001) catalysts6Magnetocrystalline anisotropy energy of AYbO3 (A= Sr, Ba and Ca) perovskite oxides11First-principles study on the effect of calcium on the ferroelectric properties of Ba0.875Ca0.125TiO37Structural and Electronic Properties of Corundum and Monoclinic (Al1‐xInx)2O3 Alloys by First‐Principles1Role of Surface Termination in the Structural and Electronic Properties of Sc$_2$CT$_\textrm{x}$ MXene0

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  1. Chemical and Lattice Stability of the Tin Sulfides

    The Journal of Physical Chemistry C · 2017-03-06

    Jonathan Michael Skelton, Lee A. Burton, Fumiyasu Oba, Aron Walsh

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  2. Elastic constants and mechanical properties of PEDOT from first principles calculations

    Computational Materials Science · 2017-08-11

    Ridwan O. Agbaoye, Paul O. Adebambo, J. O. Akinlami, Tahjudeen Adeniyi Afolabi, Smagul Zh. Karazhanov, Davide Ceresoli, G.A. Adebayo

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  3. The surface and catalytic chemistry of the first row transition metal phosphides in deoxygenation

    Catalysis Science & Technology · 2018-01-01

    Yang He, Siris Laursen

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  4. Band gap and mobility of epitaxial perovskite BaSn1−xHfxO3 thin films

    Physical Review Materials · 2018-02-09

    Juyeon Shin, Jinyoung Lim, Taewoo Ha, Young Mo Kim, Chulkwon Park, Jaejun Yu, Jae Hoon Kim, K. Char

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  5. Expanding frontiers in materials chemistry and physics with multiple anions

    Nature Communications · 2018-02-16

    Hiroshi Kageyama, Katsuro Hayashi, Kazuhiko Maeda, John Paul Attfield, Zenji Hiroi, James M. Rondinelli, Kenneth Reinhard Poeppelmeier

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  6. Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory

    Physical Review Materials · 2018-04-11

    Prasanna V. Balachandran, Antoine Emery, James E. Gubernatis, Turab Lookman, Chris M. Wolverton, Alex Zunger

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  7. Structural, elastic, thermodynamic, and electronic properties of BaHfO3: A first-principles study using GGA-PBEsol + TB-mBJ approach

    Computational Condensed Matter · 2018-04-22

    Mohamed Benatia, Fatima Zohra Driss-Khodja, Fatiha Saadaoui, M. Driss Khodja, Abdelkader Boudali

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

    Physical Review Materials · 2018-06-22

    Eric B. Isaacs, Chris Wolverton

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  9. Multiferroism in Iron-Based Oxyfluoride Perovskites

    Inorganic Chemistry · 2018-08-14

    Steven Hartman, Sung June Cho, Rohan Mishra

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  10. Interfacial electronic properties of ferroelectric nanocomposites for energy storage application

    Materials Today Energy · 2019-01-27

    Bing Luo, Xiaohui Wang, Enke Tian, Yuan Yao, Ziming Cai, Kai Xi, Hongzhou Song, Haifeng Song, Baiwen Li, Longtu Li

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  11. Heteroanionic Materials by Design: Progress Toward Targeted Properties

    Advanced Materials · 2019-03-12

    Jaye K. Harada, Nenian Charles, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  12. Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

    Inorganic Chemistry · 2019-09-17

    Jaye K. Harada, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  13. A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

    International Journal of Thermophysics · 2019-11-11

    Muhammad Siddique, Amin Ur Rahman, Azmat Iqbal Bashir, Bakhtiar Ul Haq, Sikander Azam, Asif Nadeem, Abdul Qayyum

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  14. X-ray derived experimental charge density distribution in two isostructural oxyfluorotellurates, FeTeO3F and GaTeO3F

    Physica B Condensed Matter · 2019-11-19

    K. Sujatha, S. Israel, Chellam Anzline

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  15. Electronic and Vibrational Contributions to the Bulk Stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations

    The Journal of Physical Chemistry C · 2020-03-11

    Micah P. Prange, Daniel J. Pope, Kevin M. Rosso

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  16. Thermally stimulated relaxation and behaviors of oxygen vacancies in SrTiO3 single crystals with (100), (110) and (111) orientations

    Materials Research Express · 2020-04-01

    Haimo Qu, Bing Luo, Shuaishuai Bian, Zhenxing Yue

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  17. Evaluating optimal U for 3d transition-metal oxides within the SCAN+ U framework

    Physical Review Materials · 2020-04-08

    Olivia Y. Long, Gopalakrishnan Sai Gautam, Emily A. Carter

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  18. Oxyfluoride superlattices KTaO3/KMF3 (M=Zn,Ni) : Structural and electronic phenomena

    Physical review. B./Physical review. B · 2020-12-17

    Andrés Camilo Garcia-Castro, Philippe Ghosez, Éric Bousquet, Aldo Humberto Romero

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  19. Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb,Ta)O 2 N oxynitrides

    Physical Chemistry Chemical Physics · 2021-01-01

    J. S. Gelves-Badillo, Aldo Humberto Romero, Andrés Camilo Garcia-Castro

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  20. The effect of chemical composition on the properties of LTA zeolite: A theoretical study

    Computational Materials Science · 2021-05-13

    Joel Antúnez-García, D. H. Galván, Vitalii P. Petranovskii, Fabian Natanael Murrieta-Rico, Rosario Isidro Yocupicio-Gaxiola, Marina G. Shelyapina, S. Fuentes

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  21. Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts

    Physical Review Materials · 2021-10-11

    Jaye K. Harada, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  22. Perovskite-like K3TiOF5 Exhibits (3 + 1)-Dimensional Commensurate Structure Induced by Octahedrally Coordinated Potassium Ions

    Journal of the American Chemical Society · 2021-11-03

    Fenghua Ding, Nenian Charles, Jaye K. Harada, Christos D. Malliakas, Chi Zhang, Roberto dos Reis, Kent J. Griffith, Matthew Lander Nisbet, Weiguo Zhang, P. Shiv Halasyamani, Vinayak P. Dravid, James M. Rondinelli, Kenneth Reinhard Poeppelmeier

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  23. Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF5

    Physical Review Materials · 2021-12-01

    Jaye K. Harada, Po‐Hsiu Chien, Haoyu Liu, Sawankumar V. Patel, Ching-Hwa A. Chen, Nenian Charles, Yan‐Yan Hu, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  24. Synthesis of Fluoride-Substituted Layered Perovskites ZnMoO4 with an Enhanced Photocatalytic Activity

    ACS Applied Materials & Interfaces · 2021-12-30

    Liang Tang, Qi Feng Dang, Ya Nan Tang, Qinshang Xu, Min Zhu, Xiaocang Han, Pan Liu, Wenqian Chen

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  25. Structural Properties and Magnetic Ground States of 100 Binary d-Metal Oxides Studied by Hybrid Density Functional Methods

    Molecules · 2022-01-27

    Mikhail S. Kuklin, Kim Eklund, Jarno Linnera, Artturi Ropponen, Nikolas Tolvanen, Antti J. Karttunen

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  26. Assessing the performance of exchange-correlation functionals on lattice constants of binary solids at room temperature within the quasiharmonic approximation

    Physical review. B./Physical review. B · 2023-07-20

    Xiaofei Shao, Peitao Liu, Cesare Franchini, Yi Xia, Jiangang He

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  27. Heteroanionic stabilization of Ni1+ with nonplanar coordination in layered nickelates

    Physical Review Materials · 2024-02-22

    Jaye K. Harada, Nenian Charles, Nathan Z. Koocher, Yiran Wang, Kendall R. Kamp, Makayla R. Baxter, Kenneth Reinhard Poeppelmeier, Danilo Puggioni, James M. Rondinelli

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  28. Computational insights into the deoxygenation reaction of biomass-derived phenolic compounds over Ni2P (001) catalysts

    Materials Chemistry and Physics · 2024-09-02

    Latifa Ibrahim Al-Ali, Sara AlKhoori, Omer Elmutasim, Khalid A. Al-Ali, Kyriaki Polychronopoulou

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  29. Magnetocrystalline anisotropy energy of AYbO3 (A= Sr, Ba and Ca) perovskite oxides

    Ceramics International · 2024-11-09

    G. Kadim, Rachid Masrour

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  30. First-principles study on the effect of calcium on the ferroelectric properties of Ba0.875Ca0.125TiO3

    Ceramics International · 2025-05-01

    ZhaoHui Guo, Weiping Gong, ZhenTing Zhao, HaiJuan Mei, Junfeng Zhao, Qian Li

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  31. Structural and Electronic Properties of Corundum and Monoclinic (Al1‐xInx)2O3 Alloys by First‐Principles

    Advanced Theory and Simulations · 2025-05-07

    Xiaoli Liu, Yimin Liao, Justin C. Goodrich, Hanlin Fu, Nelson Tansu, Chee‐Keong Tan

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  32. Role of Surface Termination in the Structural and Electronic Properties of Sc$$_2$$CT$$_\textrm{x}$$ MXene

    Journal of Electronic Materials · 2026-03-22

    Da’Shawn M. Morris, Ashna Upreti, Emily W. Sacquety, Jiya Gorintala, Sauryavi Dhakal, Chandra Mani Adhikari

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