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RESEARCH PAPER · The Journal of Chemical Physics · 2021

Computational discovery of stable and metastable ternary oxynitrides

Abhishek Sharan, Stephan Lany

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Computational discovery of stable and metastable ternary oxynitridesOriginalThe role of disorder in the synthesis of metastable ternary nitrides2Exploring the phase space of Zn 2 SbN 3 , a novel semiconducting nitride7First principles predictions of SnO2/CdTe and SnO2/CdCl2/CdTe interface structures3Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2 and PrI2 Monolayers18Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials73CeTaN 3 and CeNbN 3 : Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps36Formation of 6H-Ba 3 Ce 0.75 Mn 2.25 O 9 during Thermochemical Reduction of 12R-Ba 4 CeMn 3 O 12 : Identification of a Polytype in the Ba(Ce,Mn)O 3 Family11Role of disorder in the synthesis of metastable zinc zirconium nitrides37Computational materials discovery5Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction12Electronic structures and stability investigation of large band gap topological insulators MTl4Te3 ( M = Cd, Hg)1A Machine Learning‐Assisted Approach to a Rapid and Reliable Screening for Mechanically Stable Perovskite‐Based Materials21A Rapid Sintering Method for Cerium Nitride Pellet: A Uranium Mononitride Surrogate3Atomically thin interlayer phase from first principles enables defect-free incommensurate SnO2/CdTe interface8Computational discovery of two-dimensional rare-earth iodides: promising ferrovalley materials for valleytronics24Compositionally Complex Perovskite Oxides for Solar Thermochemical Water Splitting62Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides58Combinatorial Synthesis of Cation-Disordered Manganese Tin Nitride MnSnN 2 Thin Films with Magnetic and Semiconducting Properties16Computational Discovery of New Feasible Crystal Structures in Ce3O3N3Effect of O/N content on the phase, morphology, and optical properties of titanium oxynitride thin films22Defect graph neural networks for materials discovery in high-temperature clean-energy applications72Atomic insights into the interaction of N 2 , CO 2 , NH 3 , NO, and NO 2 gas molecules with Zn 2 (V, Nb, Ta)N 3 ternary nitride monolayers9Predicting Thermochemical Equilibria with Interacting Defects: Sr1−xCexMnO3−δ Alloys for Water Splitting13Zirconium Oxynitride Thin Films for Photoelectrochemical Water Splitting16Chemical Potential Analysis as an Alternative to the van’t Hoff Method: Hypothetical Limits of Solar Thermochemical Hydrogen22Local Ordering, Distortion, and Redox Activity in (La 0.75 Sr 0.25 )(Mn 0.25 Fe 0.25 Co 0.25 Al 0.25 )O 3 Investigated by a Computational Workflow for Compositionally Complex Perovskite Oxides6Investigating the impact of band gap engineering on optoelectronic properties of tetragonal MgZrN 2 compound: A first principles study8Heterostructural alloy phase diagram for ( Cd 1 − x Zn x ) 3 As 22Computational approach to modeling electronic properties of titanium oxynitride systems3Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces4Interlayer Ions Control Spin Canting in Low-Dimensional Manganese Trimers in 12R-Ba4MMn3O12 (M = Ce, Pr) Layered Perovskites2Steam-Assisted Ammonolysis of MoO2 as a Synthetic Pathway to Oxygenated δ-MoN2Cation‐Site Disordered Cu 3 PdN Nanoparticles for Hydrogen Evolution Electrocatalysis4Perspectives on oxynitride glasses: Transparency, compositions, redox, composites, crystallization, and applications3Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks2Interplay of ferromagnetic and antiferromagnetic interactions in epitaxial Co3ZnN0Ferrimagnetic order in tetragonal antiperovskite Mn 3 GeN0Mixed Nd4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba4NdMn3O12−γ0

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  1. The role of disorder in the synthesis of metastable ternary nitrides

    arXiv (Cornell University) · 2020-12-23

    Rachel Woods‐Robinson, Vladan Stevanović, Stephan Lany, Karen N. Heinselman, Kristin Aslaug Persson, Andriy Zakutayev

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  2. Exploring the phase space of Zn 2 SbN 3 , a novel semiconducting nitride

    Journal of Materials Chemistry C · 2021-01-01

    Allison V. Mis, Stephan Lany, Geoff L. Brennecka, Adele C. Tamboli

    Read original paper ↗ ·

  3. First principles predictions of SnO2/CdTe and SnO2/CdCl2/CdTe interface structures

    Conference record of the IEEE Photovoltaic Specialists Conference · 2021-06-20

    Stephan Lany, Abhishek Sharan

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  4. Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2 and PrI2 Monolayers

    Advanced Theory and Simulations · 2022-01-19

    Abhishek Sharan, Nirpendra Singh

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  5. Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials

    Chemistry of Materials · 2022-02-01

    Andriy Zakutayev, Sage R. Bauers, Stephan Lany

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  6. CeTaN 3 and CeNbN 3 : Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

    Chemistry of Materials · 2022-02-23

    Viet-Anh Ha, Hyungjun Lee, Feliciano Giustino

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  7. Formation of 6H-Ba 3 Ce 0.75 Mn 2.25 O 9 during Thermochemical Reduction of 12R-Ba 4 CeMn 3 O 12 : Identification of a Polytype in the Ba(Ce,Mn)O 3 Family

    Inorganic Chemistry · 2022-04-11

    Nicholas A. Strange, James Eujin Park, Anuj Goyal, Robert Bell, Jamie A. Trindell, Joshua D. Sugar, Kevin H. Stone, Eric N. Coker, Stephan Lany, Sarah Shulda, David S. Ginley

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  8. Role of disorder in the synthesis of metastable zinc zirconium nitrides

    Physical Review Materials · 2022-04-21

    Rachel Woods‐Robinson, Vladan Stevanović, Stephan Lany, Karen N. Heinselman, Matthew K. Horton, Kristin Aslaug Persson, Andriy Zakutayev

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  9. Computational materials discovery

    The Journal of Chemical Physics · 2022-06-03

    Josiah Roberts, Eva Zurek

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  10. Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction

    Cell Reports Physical Science · 2022-08-01

    Bor‐Rong Chen, Stephan Lany, Leah L. Kelly, Elisabetta Arca, Yuki Iguchi, John D. Perkins, Hiroshi Yanagi, Michael F. Toney, Laura T. Schelhas, Andriy Zakutayev

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  11. Electronic structures and stability investigation of large band gap topological insulators MTl4Te3 ( M = Cd, Hg)

    Physical Review Materials · 2022-10-10

    Ying Li, Gang Xu

    Read original paper ↗ ·

  12. A Machine Learning‐Assisted Approach to a Rapid and Reliable Screening for Mechanically Stable Perovskite‐Based Materials

    Advanced Functional Materials · 2022-11-04

    Russlan Jaafreh, Abhishek Sharan, Muhammad Sajjad, Nirpendra Singh, Kotiba Hamad

    Read original paper ↗ ·

  13. A Rapid Sintering Method for Cerium Nitride Pellet: A Uranium Mononitride Surrogate

    Ceramics · 2022-11-18

    Logan Joyce, Yi Xie

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  14. Atomically thin interlayer phase from first principles enables defect-free incommensurate SnO2/CdTe interface

    Applied Physics Reviews · 2022-12-01

    Abhishek Sharan, Marco Nardone, Dmitry N. Krasikov, Nirpendra Singh, Stephan Lany

    Read original paper ↗ ·

  15. Computational discovery of two-dimensional rare-earth iodides: promising ferrovalley materials for valleytronics

    2D Materials · 2022-12-14

    Abhishek Sharan, Stephan Lany, Nirpendra Singh

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  16. Compositionally Complex Perovskite Oxides for Solar Thermochemical Water Splitting

    Chemistry of Materials · 2023-02-21

    Dawei Zhang, Héctor A. De Santiago, Boyuan Xu, Cijie Liu, Jamie A. Trindell, Wei Li, Wei Li, Jiyun Park, Mark A. Rodriguez, Eric N. Coker, Joshua D. Sugar, Anthony H. McDaniel, Stephan Lany, Liang Ma, Yi Wang, Gregory Collins, Hanchen Tian, Yue Qi, Xingbo Liu, Yue Qi, Xingbo Liu, Jian Shu Luo

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  17. Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides

    npj Computational Materials · 2023-02-28

    Jiyun Park, Boyuan Xu, Jie Pan, Dawei Zhang, Stephan Lany, Xingbo Liu, Jian Shu Luo, Yue Qi

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  18. Combinatorial Synthesis of Cation-Disordered Manganese Tin Nitride MnSnN 2 Thin Films with Magnetic and Semiconducting Properties

    Chemistry of Materials · 2023-03-23

    Christopher L. Rom, Rebecca W. Smaha, Celeste L. Melamed, Rekha R. Schnepf, Karen N. Heinselman, John S. Mangum, Sang‐Jun Lee, Stephan Lany, Laura T. Schelhas, Ann L. Greenaway, James Richmond Neilson, Sage R. Bauers, Adele C. Tamboli, Jennifer S. Andrew

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  19. Computational Discovery of New Feasible Crystal Structures in Ce3O3N

    Crystals · 2023-05-06

    Jelena Zagorac, Johann Christian Schön, Branko Z. Matović, Milan Pejić, Marija Prekajski, Dejan Zagorac

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  20. Effect of O/N content on the phase, morphology, and optical properties of titanium oxynitride thin films

    Journal of Materials Science · 2023-07-01

    Sharafat Ali, Roger Magnusson, Oleksandr V. Pshyk, Jens Birch, Per Eklund, Arnaud le Febvrier

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  21. Defect graph neural networks for materials discovery in high-temperature clean-energy applications

    Nature Computational Science · 2023-08-10

    Matthew David Witman, Anuj Goyal, Tadashi Ogitsu, Anthony H. McDaniel, Stephan Lany

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  22. Atomic insights into the interaction of N 2 , CO 2 , NH 3 , NO, and NO 2 gas molecules with Zn 2 (V, Nb, Ta)N 3 ternary nitride monolayers

    Physical Chemistry Chemical Physics · 2024-01-01

    Andrey A. Kistanov

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  23. Predicting Thermochemical Equilibria with Interacting Defects: Sr1−xCexMnO3−δ Alloys for Water Splitting

    PRX Energy · 2024-02-16

    Anuj Goyal, Michael Sanders, Ryan O’Hayre, Stephan Lany

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  24. Zirconium Oxynitride Thin Films for Photoelectrochemical Water Splitting

    ACS Applied Energy Materials · 2024-04-27

    Verena Streibel, Johanna L. Schönecker, Laura I. Wagner, Elise Sirotti, Frans Munnik, Matthias Kuhl, Chang‐Ming Jiang, Johanna Eichhorn, Saswati Santra, Ian D. Sharp

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  25. Chemical Potential Analysis as an Alternative to the van’t Hoff Method: Hypothetical Limits of Solar Thermochemical Hydrogen

    Journal of the American Chemical Society · 2024-05-13

    Stephan Lany

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  26. Local Ordering, Distortion, and Redox Activity in (La 0.75 Sr 0.25 )(Mn 0.25 Fe 0.25 Co 0.25 Al 0.25 )O 3 Investigated by a Computational Workflow for Compositionally Complex Perovskite Oxides

    Chemistry of Materials · 2024-05-13

    Boyuan Xu, Jiyun Park, Dawei Zhang, Héctor A. De Santiago, Wei Li, Xingbo Liu, Jian Shu Luo, Stephan Lany, Yue Qi

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  27. Investigating the impact of band gap engineering on optoelectronic properties of tetragonal MgZrN 2 compound: A first principles study

    Journal of Solid State Chemistry · 2024-06-06

    Muhammad Saqib Arslan, Aminah Alqahtani, Arslan Zulfiqar, Muhammad Waseem Zulfiqar

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  28. Heterostructural alloy phase diagram for ( Cd 1 − x Zn x ) 3 As 2

    Physical Review Materials · 2024-06-18

    Chase Brooks, Stephan Lany

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  29. Computational approach to modeling electronic properties of titanium oxynitride systems

    Computational Materials Science · 2024-08-14

    Abiodun A. Odusanya, Dhananjay Kumar, J. David Schall, Justin A. Mayer, Ridwan Sakidja

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  30. Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

    Physical Review Applied · 2024-11-15

    Sharad Mahatara, Stephan Lany

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  31. Interlayer Ions Control Spin Canting in Low-Dimensional Manganese Trimers in 12R-Ba4MMn3O12 (M = Ce, Pr) Layered Perovskites

    Inorganic Chemistry · 2024-12-07

    Corlyn E. Regier, Shaun O’Donnell, Anuj Goyal, Michael J. Dzara, James Eujin Park, Robert Bell, Morgan J. Kramer, Joseph A. M. Paddison, Sarah Shulda, David S. Ginley, Danielle R. Yahne, Stephan Lany, Rebecca W. Smaha, Ryan A. Klein

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  32. Steam-Assisted Ammonolysis of MoO2 as a Synthetic Pathway to Oxygenated δ-MoN

    Materials · 2025-05-17

    Shobhit A. Pandey, Elise A. Goldfine, Shriya Sinha, Chi Zhang, Jill K. Wenderott, Lucien Kaczmarczyk, Ksawery Dabrowiecki, Vinayak P. Dravid, Gabriela B. González, Sossina Mariam Haile

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  33. Cation‐Site Disordered Cu 3 PdN Nanoparticles for Hydrogen Evolution Electrocatalysis

    Small · 2025-06-20

    Sani Y. Harouna‐Mayer, Jagadesh Kopula Kesavan, Francesco Caddeo, Lian Belgardt, Chia‐Shuo Hsu, Lars Klemeyer, Lizzi Kipping, Melike Gumus Akcaalan, Tjark L. R. Gröne, Andrea Koeppen, Heshmat Noei, Olivier Mathon, Ann‐Christin Dippel, Dorota Koziej

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  34. Perspectives on oxynitride glasses: Transparency, compositions, redox, composites, crystallization, and applications

    Journal of the European Ceramic Society · 2025-09-25

    Alexis Duval, Patrick Houizot, Tanguy Rouxel

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  35. Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

    Materials Horizons · 2025-10-13

    Tyra C. Douglas, Michael J. Dzara, Andrew J. E. Rowberg, Keith King, Maria Syrigou, Nicholas A. Strange, Robert Bell, Anuj Goyal, Pin-Wen Guan, Robert B. Wexler, Joel Basile Varley, Tadashi Ogitsu, Stephan Lany, Anthony H. McDaniel, Sean R. Bishop, Matthew David Witman

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  36. Interplay of ferromagnetic and antiferromagnetic interactions in epitaxial Co3ZnN

    Applied Physics Letters · 2026-05-18

    Sita Dugu, Sharad Mahatara, Corlyn E. Regier, James Richmond Neilson, Stephan Lany, Rebecca W. Smaha, Sage R. Bauers

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  37. Ferrimagnetic order in tetragonal antiperovskite Mn 3 GeN

    Physical Review Materials · 2026-07-20

    Shaun O’Donnell, Corlyn E. Regier, Sharad Mahatara, H. Cein Mandujano, Efrain E. Rodriguez, Danielle R. Yahne, Stephan Lany, Sage R. Bauers, Rebecca W. Smaha, James Richmond Neilson

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  38. Mixed Nd4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba4NdMn3O12−γ

    Journal of the American Chemical Society · 2026-07-24

    Liam A. V. Nagle‐Cocco, Madeline G. Port, James Eujin Park, Dennis L. Nordlund, Oliver Mueller, Stephan Lany, Anna A. Berseneva, Alicia Maria Manjón-Sanz, Danielle R. Yahne, Mathias Ameer Kiefer, Yuntian Li, Benito A. Gonzalez, Eric N. Coker, Andrea Ambrosini, Ryan A. Klein, Rebecca W. Smaha, Nicholas A. Strange

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