BetaCitation Atlas

RESEARCH PAPER · npj Computational Materials · 2020

Anion order in oxysulfide perovskites: origins and implications

Ghanshyam Pilania, Ayana Ghosh, Steven Hartman, Rohan Mishra, Christopher R. Stanek, Blas Pedro Uberuaga

Read original paper ↗

See where this research leads.

55 direct citing papers in this saved network. Explore the next layer with second-order citations.

Open in your workspace →Saved 2026-10-12 · complete coverage
Filter Citing Papers
Press Enter or comma to add · × to remove · searches titles and available abstracts
Journals
All journals
Most represented first · select one or more
Explore Terms In These PapersHide SuggestionsShow Suggestions

Original and current center papers stay visible as anchors.
Numbers show citations received
42 direct citing works

Anion order in oxysulfide perovskites: origins and implicationsOriginalAccelerated design of photovoltaic Ruddlesden–Popper perovskite Ca6Sn4S14−xOx using machine learning14Tin Oxynitride-Based Ferroelectric Semiconductors for Solar Energy Conversion Applications20A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites31Machine learning in materials science: From explainable predictions to autonomous design280Improved physics-based structural descriptors of perovskite materials enable higher accuracy of machine learning32Bridging microscopy with molecular dynamics and quantum simulations: An AtomAI based pipeline21Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts7Crystal graph attention networks for the prediction of stable materials153Chalcogenide Perovskites: Tantalizing Prospects, Challenging Materials199Data-driven generation of mixed X-anion perovskite properties6Unfolding the Role of B Site-Selective Doping of Aliovalent Cations on Enhancing Sacrificial Visible Light-Induced Photocatalytic H 2 and O 2 Evolution over BaTaO 2 N58Designing new polar materials1Anion-polarisation-directed short-range-order in antiperovskite Li 2 FeSO15Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS3 for optoelectronic applications18The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application13Predicting Sulfur‐Rich Oxysulfide Perovskites for Water‐Splitting Applications Using Machine Learning9Synthesis of uranium mixed anion compounds synthesized using the Boron-Chalcogen Mixture method: Ba6Co6U0·91S13·5O0.5 and Ba5·47K0·53Zn6US13·5O0.55Bandgap engineering of BaTi(O$_{1-\text{x}}$S$_\text{x}$)$_{3}$ as a function of sulfur concentration3Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides27Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting12Scope of machine learning in materials research—A review229Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives35Towards physics-informed explainable machine learning and causal models for materials research34Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics7Exploring the heteroanionic 2D materials RhSeCl and RhTeCl as promising semiconductor materials4Synthesis and symmetry of perovskite oxynitride CaW(O,N) 31Designing workflows for materials characterization22Effects of S substitution on the structural, optoelectronic, and thermomechanical properties of KTaO3 through density functional theory33Sensitive Bandgap Reduction of SrTiO 3 through Incorporation of Sulfur Using Ion Implantation10Peierls-like distortion drives anion ordering in rutile TiOF0Burned Coal Dumps as a Source of New Compounds: The Novel Mixed-Valent Iron Oxysulfide Ca4Fe2+3Fe3+2O6S4 from the Chelyabinsk Coal Basin, South Ural2Correlated Anion Disorder in Heteroanionic Cubic TiOF 28Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping7Synthesis of nanosized phases with a garnet structure using supercritical СО2 fluid0A Comprehensive First Principle Investigation of Ti-Doped Ca(Hf1–xTix)S3 Alloys: Implications on Electronic Structure and Stability with Hubbard Correction5Chalcogenide perovskites—challenges, status, and future prospects6Accelerating the identification of stable configurations in mixed-anion perovskite materials0A computational exploration of structural, electronic, and optical properties of Hf- substituted CaZr1-x HfxS3 (x = 0.25, 0.50, and 0.75) for photovoltaic applications7Ordre/désordre anionique dans les hydroxyfluorures à base de Mg, Ni, Cu & Zn : corrélation composition/structure & propriétés physico-chimiques0Influence of anion ordering on defect diffusion anisotropy in layered perovskite Sr 2 TaO 3 N: implications for oxynitride stability2Atomic-scale observation of geometric reconstruction in a fluorine-intercalated infinite layer nickelate superlattice2First-principles investigation of CaV2TeO8: a multifunctional heteroanionic oxychalcogenide for photocatalytic and thermoelectric applications1From insulator to semiconductor: sulfur-substituted SrHfO3 for next-generation photovoltaics9Computational analysis of chalcogenide perovskites CaXS3 (X = Sn, Zr, and Hf) for photovoltaics applications3First-principles investigation of Sn4+ doping effects on the optoelectronic properties of BaHfS3, BaZrS3, and CaHfS3 chalcogenide perovskites4Perovskite‐Based Photo‐Supercapacitors as Self‐Charging and Energy Storage Devices0Exploring the role of anion (S) doping in CaZrO3: A first-principles approach to its physical properties17Sulfur substitution in BaZrO3 perovskite: A first-principles study of bandgap tuning for photovoltaic applications4Exploring the effects of oxygen replacement by sulfur in SrTiO3: A comprehensive DFT investigation21Design Rules and Discovery of Face-Sharing Hexagonal Perovskites2Band gap engineering and property enhancement in BiFeO3 via anionic sulfur substitution2Bandgap tuning in anion-mixed perovskite oxysulfide BaZrO3-xSx0First principle study of anion-doping effect on structural, electronic, elastic, thermodynamic and optical properties of CaHfS3−xTex(x=0,1,2,3) for photovoltaic and optoelectronic applications0Oxysulfide materials as emerging photocatalysts for solar water splitting: Design principles and challenges0Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3 x Se3–3 x0

Arrows point to the paper being cited. Selecting a paper shows its incoming citations and its known path back to the original paper.

Drag to pan · Use + / − to zoom · Escape to close43 nodes / 53 citation links
Browse Matching Papers

Papers that cite this work

55 direct citing papers saved. Showing the first 50 here; use Browse Matching Papers in the map for all loaded papers.

  1. Accelerated design of photovoltaic Ruddlesden–Popper perovskite Ca6Sn4S14−xOx using machine learning

    APL Materials · 2020-11-01

    Junjie Hu, Chenxi Wang, Qianhong Li, Rongjian Sa, Peng Fei Gao

    Read original paper ↗ ·

  2. Tin Oxynitride-Based Ferroelectric Semiconductors for Solar Energy Conversion Applications

    Chemistry of Materials · 2020-11-13

    Steven Hartman, Arashdeep Singh Thind, Rohan Mishra

    Read original paper ↗ ·

  3. A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

    Journal of Materials Chemistry A · 2021-01-01

    Hai‐Chen Wang, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques

    Read original paper ↗ ·

  4. Machine learning in materials science: From explainable predictions to autonomous design

    Computational Materials Science · 2021-03-10

    Ghanshyam Pilania

    Read original paper ↗ ·

  5. Improved physics-based structural descriptors of perovskite materials enable higher accuracy of machine learning

    Computational Materials Science · 2021-07-14

    Changjiao Li, Hua Hao, Ben Xu, Zhonghui Shen, Enhao Zhou, Dongbing Jiang, Hanxing Liu

    Read original paper ↗ ·

  6. Bridging microscopy with molecular dynamics and quantum simulations: An AtomAI based pipeline

    arXiv (Cornell University) · 2021-09-09

    Ayana Ghosh, Maxim A Ziatdinov, Ondrej Dyck, Bobby G. Sumpter, Sergei V. Kalinin

    Read original paper ↗ ·

  7. 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

    Read original paper ↗ ·

  8. Crystal graph attention networks for the prediction of stable materials

    Science Advances · 2021-12-03

    Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A. L. Marques

    Read original paper ↗ ·

  9. Chalcogenide Perovskites: Tantalizing Prospects, Challenging Materials

    Advanced Optical Materials · 2021-12-13

    Kostiantyn V. Sopiha, Corrado Comparotto, Jose Antonio Marquez, Jonathan J. S. Scragg

    Read original paper ↗ ·

  10. Data-driven generation of mixed X-anion perovskite properties

    Physical Chemistry Chemical Physics · 2022-01-01

    Junjie Hu, Zhe-Yong Zhang, Guoxiang Zhao, Qiaohong Li, Peng Fei Gao, Rongjian Sa

    Read original paper ↗ ·

  11. Unfolding the Role of B Site-Selective Doping of Aliovalent Cations on Enhancing Sacrificial Visible Light-Induced Photocatalytic H 2 and O 2 Evolution over BaTaO 2 N

    ACS Catalysis · 2022-01-10

    Mirabbos Hojamberdiev, Ronald Vargas, Zukhra C. Kadirova, Kosaku Kato, Hadi Sena, Aleksei G. Krasnov, Akira Yamakata, Katsuya Teshima, Martin Lerch

    Read original paper ↗ ·

  12. Designing new polar materials

    Elsevier eBooks · 2022-01-28

    Emma E. McCabe

    Read original paper ↗ ·

  13. Anion-polarisation-directed short-range-order in antiperovskite Li 2 FeSO

    Journal of Materials Chemistry A · 2023-01-01

    Samuel W. Coles, Viktoria Falkowski, Harry S. Geddes, Gabriel E. Pérez, Samuel Guy Booth, Alexander G. Squires, Conn O’Rourke, Kit McColl, Andrew L. Goodwin, Serena A. Cussen, Simon J. Clarke, M. Saïful Islam, Benjamin J. Morgan

    Read original paper ↗ ·

  14. Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS3 for optoelectronic applications

    Condensed Matter Physics · 2023-01-01

    Mulugetta Duressa Kassa, Nebiyu Gemechu Debelo, Menberu Mengesha Woldemariam

    Read original paper ↗ ·

  15. The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application

    Advances in Condensed Matter Physics · 2023-02-23

    Mulugetta Duressa Kassa, Nebiyu Gemechu Debelo, Menberu Mengesha Woldemariam

    Read original paper ↗ ·

  16. Predicting Sulfur‐Rich Oxysulfide Perovskites for Water‐Splitting Applications Using Machine Learning

    Advanced Theory and Simulations · 2023-03-03

    Vidur Mithal, Surajit Adhikari, Priya Johari

    Read original paper ↗ ·

  17. Synthesis of uranium mixed anion compounds synthesized using the Boron-Chalcogen Mixture method: Ba6Co6U0·91S13·5O0.5 and Ba5·47K0·53Zn6US13·5O0.5

    Solid State Sciences · 2023-05-06

    Logan S. Breton, Mark D. Smith, Hans‐Conrad zur Loye

    Read original paper ↗ ·

  18. Bandgap engineering of BaTi(O$$_{1-\text{x}}$$S$$_\text{x}$$)$$_{3}$$ as a function of sulfur concentration

    Journal of Materials Science · 2023-05-23

    Roberto Gómez-Rosales, Elida Flores Sigala, F. Molina-Ramírez, F. Avelar-Muñoz, Héctor Durán-Muñoz, H. Tototzintle-Huitle, J.G. Quiñones-Galván, J.J. Ortega

    Read original paper ↗ ·

  19. Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides

    Chemistry of Materials · 2023-07-19

    Samuel D. Young, Jiadong Chen, Wenhao Q. Sun, Bryan R. Goldsmith, Ghanshyam Pilania

    Read original paper ↗ ·

  20. Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

    The Journal of Physical Chemistry C · 2023-07-20

    Manjari Jain, Deepika Gill, Sanchi Monga, Saswata Bhattacharya

    Read original paper ↗ ·

  21. Scope of machine learning in materials research—A review

    Applied Surface Science Advances · 2023-11-28

    Md Hosne Mobarak, Mariam Akter Mimona, Md. Aminul Islam, Nayem Hossain, Fatema Tuz Zohura, Ibnul Imtiaz, Md Israfil Hossain Rimon

    Read original paper ↗ ·

  22. Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

    ChemistrySelect · 2023-12-01

    Rakshita Raj, Riya Singh, Mridula Guin

    Read original paper ↗ ·

  23. Towards physics-informed explainable machine learning and causal models for materials research

    Computational Materials Science · 2023-12-23

    Ayana Ghosh

    Read original paper ↗ ·

  24. Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics

    Materials Chemistry Frontiers · 2024-01-01

    Karishma Prasad, Vivian Nguyen, Bingheng Ji, Jasmine Quah, Danielle Goodwin, Jian Wang

    Read original paper ↗ ·

  25. Exploring the heteroanionic 2D materials RhSeCl and RhTeCl as promising semiconductor materials

    Dalton Transactions · 2024-01-01

    Domenic Nowak, Erik Käppler, M. Knupfer, Subakti Subakti, Axel Lubk, Dmitriy Efremov, Bastian Rubrecht, Alexey A. Popov, A. Koitzsch, Udo Steiner, Bernd Büchner, Martin Valldor, Nico Gräßler, Silke Hampel

    Read original paper ↗ ·

  26. Synthesis and symmetry of perovskite oxynitride CaW(O,N) 3

    Materials Horizons · 2024-01-01

    Matthew Edward Sweers, Tzu‐chen Liu, Jiahong Shen, Bingzhang Lu, J. W. Freeland, Christopher Wolverton, Gabriela B. González, Linsey Christine Seitz

    Read original paper ↗ ·

  27. Designing workflows for materials characterization

    Applied Physics Reviews · 2024-03-01

    Sergei V. Kalinin, Maxim A Ziatdinov, Mahshid Ahmadi, Ayana Ghosh, Kevin M. Roccapriore, Yongtao Liu, Rama Krishnan Vasudevan

    Read original paper ↗ ·

  28. Effects of S substitution on the structural, optoelectronic, and thermomechanical properties of KTaO3 through density functional theory

    Journal of Physics and Chemistry of Solids · 2024-03-28

    H. Akter, M. M. Hossain, Md. Mohi Uddin, Saleh Hasan Naqib, M. A. Ali

    Read original paper ↗ ·

  29. Sensitive Bandgap Reduction of SrTiO 3 through Incorporation of Sulfur Using Ion Implantation

    Solar RRL · 2024-04-22

    Thomas Fix, Yahya Zakaria, Daniel C.A. Stoeffler, Dominique Muller, A. Dinia, A. Slaoui

    Read original paper ↗ ·

  30. Peierls-like distortion drives anion ordering in rutile TiOF

    Physical Review Materials · 2024-05-13

    Siddhartha S. Nathan, Danilo Puggioni, James M. Rondinelli

    Read original paper ↗ ·

  31. Burned Coal Dumps as a Source of New Compounds: The Novel Mixed-Valent Iron Oxysulfide Ca4Fe2+3Fe3+2O6S4 from the Chelyabinsk Coal Basin, South Ural

    ACS Earth and Space Chemistry · 2024-07-10

    Andrey A. Zolotarev, Margarita S. Avdontceva, Sergey V. Krivovichev, Ella V. Sokol, Elena S. Zhitova, Jianhua Chen, Yuqiong Li, Anatoly A. Zolotarev, Natalia S. Vlasenko, Mikhail Anatolyevich Rassomakhin

    Read original paper ↗ ·

  32. Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

    Journal of the American Chemical Society · 2024-07-26

    Christophe Legein, Benjamin J. Morgan, Alexander G. Squires, Monique Body, Wei Li, Mario Burbano, Mathieu Salanne, Thibault Charpentier, Olaf J. Borkiewicz, Damien Dambournet

    Read original paper ↗ ·

  33. Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping

    Journal of Chemical Theory and Computation · 2024-08-01

    Yuxuan Zhang, Zhenjie Li, Zhongkang Han, Runhai Ouyang

    Read original paper ↗ ·

  34. Synthesis of nanosized phases with a garnet structure using supercritical СО2 fluid

    Solid State Sciences · 2024-09-25

    A.I. Kolobanov, V.V. Fomichev, Alexander S. Sigov, Andrey Sergeevich Kumskov, Andrey M. Ionov, Rais N. Mozhchil

    Read original paper ↗ ·

  35. A Comprehensive First Principle Investigation of Ti-Doped Ca(Hf1–xTix)S3 Alloys: Implications on Electronic Structure and Stability with Hubbard Correction

    Physics of the Solid State · 2024-10-01

    Mulugetta Duressa Kassa

    Read original paper ↗ ·

  36. Chalcogenide perovskites—challenges, status, and future prospects

    Journal of Semiconductors · 2024-11-01

    P.K. Kannan, Mariappan Anandkumar, Gopal Bhavani

    Read original paper ↗ ·

  37. Accelerating the identification of stable configurations in mixed-anion perovskite materials

    Computational Materials Science · 2024-12-02

    Chunwei Zhu, Xiaotong Yan, Yu-Jie Cen, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

    Read original paper ↗ ·

  38. A computational exploration of structural, electronic, and optical properties of Hf- substituted CaZr1-x HfxS3 (x = 0.25, 0.50, and 0.75) for photovoltaic applications

    Physica Scripta · 2024-12-10

    Mulugetta Duressa Kassa, Menberu Mengesha Woldemariam, Nebiyou G Debelo, Desalegn Ketema Gebremeskel, Kunsa Haho Habura

    Read original paper ↗ ·

  39. Ordre/désordre anionique dans les hydroxyfluorures à base de Mg, Ni, Cu & Zn : corrélation composition/structure & propriétés physico-chimiques

    Unknown journal · 2024-12-19

    Helies Hyrondelle

    Read original paper ↗ ·

  40. Influence of anion ordering on defect diffusion anisotropy in layered perovskite Sr 2 TaO 3 N: implications for oxynitride stability

    Materials Advances · 2025-01-01

    Joshua J. Brown, Alister J. Page

    Read original paper ↗ ·

  41. Atomic-scale observation of geometric reconstruction in a fluorine-intercalated infinite layer nickelate superlattice

    Nature Communications · 2025-04-06

    Chao Yang, R. A. Ortiz, Hongguang Wang, Wilfried Sigle, Kelvin Anggara, E. Benckiser, B. Keimer, Peter A. van Aken

    Read original paper ↗ ·

  42. First-principles investigation of CaV2TeO8: a multifunctional heteroanionic oxychalcogenide for photocatalytic and thermoelectric applications

    Results in Physics · 2025-05-26

    G. Thamizharasan, R.D. Eithiraj

    Read original paper ↗ ·

  43. From insulator to semiconductor: sulfur-substituted SrHfO3 for next-generation photovoltaics

    Semiconductor Science and Technology · 2025-09-02

    Aslam Hossain, Hamad AlMohamadi, Md. Akhtaruzzaman, Md. Mohi Uddin

    Read original paper ↗ ·

  44. Computational analysis of chalcogenide perovskites CaXS3 (X = Sn, Zr, and Hf) for photovoltaics applications

    Indian Journal of Physics · 2025-09-22

    Anuj Kumar, Sarvendra Kumar, Sushil Kumar, Sushil Kumar, Aditya Sharma, Vivek Kumar Nautiyal, Aman Kumar, Aman Kumar, Nazia Iram

    Read original paper ↗ ·

  45. First-principles investigation of Sn4+ doping effects on the optoelectronic properties of BaHfS3, BaZrS3, and CaHfS3 chalcogenide perovskites

    Results in Physics · 2025-09-25

    Mehrunisa Moin, Mehrunisa Moin, Hairong Zhao, Muhammad Moin, Muhammad Moin, Lizhuang Dong, Abdul Waheed Anwar, Udayabhaskararao Thumu

    Read original paper ↗ ·

  46. Perovskite‐Based Photo‐Supercapacitors as Self‐Charging and Energy Storage Devices

    Unknown journal · 2025-10-03

    Muhamad Yudatama Perdana, A. Imam, Mohammed Ashraf Gondal, Ahmar Ali, Mohamed Jaffer Sadiq Mohamed

    Read original paper ↗ ·

  47. Exploring the role of anion (S) doping in CaZrO3: A first-principles approach to its physical properties

    Computational Condensed Matter · 2025-10-11

    Łukasz Szeleszczuk, Katarzyna Mądra-Gackowska, Karolina Szewczyk‐Golec, Marcin Gackowski

    Read original paper ↗ ·

  48. Sulfur substitution in BaZrO3 perovskite: A first-principles study of bandgap tuning for photovoltaic applications

    AIP Advances · 2026-01-01

    Aslam Hossain, Md. Mahfuzul Haque, Hayitov Abdulla Nurmatovich, A. I. Ashirova, Sheikh Shahparan Mahtab, Sadia Homyra, Md. Mohi Uddin, Md. Akhtaruzzaman

    Read original paper ↗ ·

  49. Exploring the effects of oxygen replacement by sulfur in SrTiO3: A comprehensive DFT investigation

    Journal of Physics and Chemistry of Solids · 2026-02-03

    Łukasz Szeleszczuk, Katarzyna Mądra-Gackowska, Marcin Gackowski

    Read original paper ↗ ·

  50. Design Rules and Discovery of Face-Sharing Hexagonal Perovskites

    Chemistry of Materials · 2026-02-12

    M. J. Swamynadhan, Gwan Yeong Jung, Pravan Omprakash, Rohan Mishra

    Read original paper ↗ ·
More citing papers →
Citation Atlas · A map of research, not a ranking.