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RESEARCH PAPER · Physical review. B./Physical review. B · 2022

Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator

Oleksandr I. Malyi, Julien Varignon, Alex Zunger

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Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulatorOriginalRole of oxygen states in square planar d9-delta nickelates.1Structural instabilities of infinite-layer nickelates from first-principles simulations14Unconventional materials: the mismatch between electronic charge centers and atomic positions65Phase Diagram of Nickelate Superconductors Calculated by Dynamical Vertex Approximation57Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications54Superconductivity in infinite-layer nickelates130Experimental progress on the emergent infinite-layer Ni-based superconductors34Role of Oxygen States in the Low Valence Nickelate La 4 Ni 3 O 832Dynamical structural instability and its implications for the physical properties of infinite-layer nickelates19Fingerprints of Topotactic Hydrogen in Nickelate Superconductors17Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series13Electron doping of NdNiO3 thin films using dual chamber CaH2 annealing9Spin density wave, charge density wave, and bond disproportionation wave instabilities in hole-doped infinite-layer RNiO217Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals6GW+EDMFT investigation of Pr1−xSrxNiO2 under pressure7Synthesis and physical properties of LaNiO2 crystals31Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates9Fermi-Level Instability as a Way to Tailor the Properties of La3Te413Critical role of hydrogen for superconductivity in nickelates122Limits to the strain engineering of layered square-planar nickelate thin films31Rare-earth control of phase transitions in infinite-layer nickelates15Magnetic excitations in infinite-layer LaNiO23Topotactic hydrogen forms chains in ABO2 nickelate superconductors18Spin and current transport in the robust half-metallic magnet c-CoFeGe4Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films6Magnetic and Electronic Properties of Sr Doped Infinite-Layer NdNiO2 Supercell: A Screened Hybrid Density Functional Study2First-principles investigations of 2D materials: Challenges and best practices55Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La 3 Ni 2 O 7 under pressure127Critical role of elemental hydrogen for superconductivity in nickel oxide superconductors2Displacive phase transitions in infinite-layer nickelates from first- and second-principles calculations7Effects of different concentrations of topotactic hydrogen impurities on the electronic structure of nickelate superconductors8Absence of electron-phonon-mediated superconductivity in hydrogen-intercalated nickelates18Evidence of hydrogen content and monovalent Ni oxidation state in non-superconducting bulk anchored infinite-layer nickelates6Experimental Progress in Superconducting Nickelates54Physics of superconducting nickel oxides from first principles calculations0Understanding of dielectric properties of cellulose18Electronic properties of hydrogen-doped square-planar nickelates2Amalgams as Hydrogen-Free Reducing Agents for Topotactic Oxide Deintercalation3Mechanically strong and room-temperature magnetocaloric monolayer VSi2N4 semiconductor12On the Topotactic Phase Transition Achieving Superconducting Infinite‐Layer Nickelates8Unveiling the Fluorination Pathway of Ruddlesden–Popper Oxyfluorides: A Comprehensive In Situ X-ray and Neutron Diffraction Study12Role of hydrogen impurities in the high- T c superconductivity of infinite-layer nickelates1Importance of the crystal structure for superconductivity in infinite-layered nickel oxides0Superconductivity in spin-orbit coupled BaBi 3 formed by in situ reduction of bismuthate films0Shaping the activity of neodymium modified silica supported nickel catalysts in CO2 methanation reaction1

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  1. Role of oxygen states in square planar d9-delta nickelates.

    arXiv (Cornell University) · 2021-10-17

    Yao Shen, Jennifer Sears, G. Fabbris, J. Li, Jonathan Pelliciari, Ignace Jarrige, Xi He, I. Božović, Matteo Mitrano, Junjie Zhang, John F. Mitchell, Antía S. Botana, Valentina Bisogni, Michael R. Norman, Steven Johnston, M. P. M. Dean

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  2. Structural instabilities of infinite-layer nickelates from first-principles simulations

    arXiv (Cornell University) · 2021-12-05

    Álvaro Adrián Carrasco Álvarez, Petit, Sébastien, Lucía Iglesias, Manuel Bibès, Julien Varignon, W. Prellier

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  3. Unconventional materials: the mismatch between electronic charge centers and atomic positions

    中国科学通报：英文版 · 2022-01-03

    Jiacheng Gao, Yuting Qian, Huaxian Jia, Zhaopeng Guo, Zhong Fang, Miao Liu, Hongming Weng, Zhijun Wang

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  4. Phase Diagram of Nickelate Superconductors Calculated by Dynamical Vertex Approximation

    Frontiers in Physics · 2022-01-21

    Karsten Held, Liang Si, Paul Worm, Oleg Janson, Ryotaro Arita, Zhicheng Zhong, Jan M. Tomczak, Motoharu Kitatani

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  5. Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications

    Frontiers in Physics · 2022-02-02

    Hanghui Chen, Alexander Hampel, Jonathan Karp, Frank Lechermann, Andrew J. Millis

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  6. Superconductivity in infinite-layer nickelates

    Reports on Progress in Physics · 2022-03-03

    Yusuke Nomura, Ryotaro Arita

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  7. Experimental progress on the emergent infinite-layer Ni-based superconductors

    Materials Today · 2022-03-17

    Xiaorong Zhou, Peixin Qin, Zexin Feng, Han Yan, Xiaoning Wang, Hongyu Chen, Ziang Meng, Zhiqi Liu

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  8. Role of Oxygen States in the Low Valence Nickelate La 4 Ni 3 O 8

    Physical Review X · 2022-03-22

    Yao Shen, Jennifer Sears, G. Fabbris, Jiemin Li, Jonathan Pelliciari, Ignace Jarrige, Xi He, I. Božović, Matteo Mitrano, Junjie Zhang, John F. Mitchell, Antía S. Botana, Valentina Bisogni, Michael R. Norman, Steven Johnston, M. P. M. Dean

    Read original paper ↗ ·

  9. Dynamical structural instability and its implications for the physical properties of infinite-layer nickelates

    Physical review. B./Physical review. B · 2022-03-28

    Chengliang Xia, Jiaxuan Wu, Yue Chen, Hanghui Chen

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  10. Fingerprints of Topotactic Hydrogen in Nickelate Superconductors

    Crystals · 2022-05-04

    Liang Si, Paul Worm, Karsten Held

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  11. Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series

    Chemistry of Materials · 2022-08-02

    Kerstin Wissel, Fabio Bernardini, Heesu Oh, Sami Vasala, Roland Schoch, Björn Blaschkowski, Pieter Glatzel, Matthias Bauer, Oliver Clemens, A. Cano

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  12. Electron doping of NdNiO3 thin films using dual chamber CaH2 annealing

    Journal of Solid State Chemistry · 2022-08-19

    Dinesh K. Amarasinghe, Haoming Yu, Fanny Rodolakis, Hua Zhou, Hui Cao, Shriram Ramanathan

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  13. Spin density wave, charge density wave, and bond disproportionation wave instabilities in hole-doped infinite-layer RNiO2

    Physical review. B./Physical review. B · 2022-10-11

    K. G. Slobodchikov, I. Leonov

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  14. Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals

    Physical Chemistry Chemical Physics · 2023-01-01

    Muhammad Rizwan Khan, Harshan Reddy Gopidi, Hamid Darabian, Dorota Anna Pawlak, Oleksandr I. Malyi

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  15. GW+EDMFT investigation of Pr1−xSrxNiO2 under pressure

    Physical review. B./Physical review. B · 2023-01-30

    Viktor Christiansson, Francesco Petocchi, Philipp Werner

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  16. Synthesis and physical properties of LaNiO2 crystals

    Physical Review Materials · 2023-01-30

    Pascal Puphal, Björn Wehinger, J. Nuss, Kathrin Küster, Ulrich Starke, Gastón Garbarino, B. Keimer, Masahiko Isobe, Matthias Hepting

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  17. Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates

    Physical Review Materials · 2023-02-06

    Alaska Subedi

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  18. Fermi-Level Instability as a Way to Tailor the Properties of La3Te4

    The Journal of Physical Chemistry Letters · 2023-02-14

    Muhammad Rizwan Khan, Harshan Reddy Gopidi, Mateusz Wlazło, Oleksandr I. Malyi

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  19. Critical role of hydrogen for superconductivity in nickelates

    Nature · 2023-03-01

    Xiang Ding, Charles C. Tam, Xuelei Sui, Yan Zhao, Minghui Xu, Jaewon Choi, Huaqian Leng, Ji Zhang, Mei Wu, Haiyan Xiao, Xiaotao Zu, Mirian García‐Fernández, Stefano Agrestini, Xiaoqiang Wu, Qingyuan Wang, Peng Dong Gao, Sean Li, Bing Qiang Huang, Ke‐Jin Zhou, Liang Qiao

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  20. Limits to the strain engineering of layered square-planar nickelate thin films

    Nature Communications · 2023-03-16

    Dan Ferenc Segedin, Berit Hansen Goodge, Grace A. Pan, Qi Song, Harrison LaBollita, Myung‐Chul Jung, Hesham El‐Sherif, Spencer Doyle, Ari B. Turkiewicz, Nicole K. Taylor, Jarad A. Mason, Alpha T. N’Diaye, Hanjong Paik, Ismail El Baggari, Antía S. Botana, Lena Fitting Kourkoutis, Charles M. Brooks, Julia A. Mundy

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  21. Rare-earth control of phase transitions in infinite-layer nickelates

    PNAS Nexus · 2023-03-29

    Yajun Zhang, Jingtong Zhang, Xu He, Jie Wang, Philippe Ghosez

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  22. Magnetic excitations in infinite-layer LaNiO2

    Applied Physics Letters · 2023-04-10

    Yajun Zhang, Xu He, Philippe Ghosez

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  23. Topotactic hydrogen forms chains in ABO2 nickelate superconductors

    Physical review. B./Physical review. B · 2023-04-10

    Liang Si, Paul Worm, Dachuan Chen, Karsten Held

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  24. Spin and current transport in the robust half-metallic magnet c-CoFeGe

    Journal of Physics Condensed Matter · 2023-04-12

    Vikrant Chaudhary, Sapna Singh, Deepak Gujjar, Tashi Nautiyal, Tulika Maitra, Jeroen van den Brink, Hem Chandra Kandpal

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  25. Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films

    Physical Review Materials · 2023-04-18

    L. Craco, Stefano Leoni

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  26. Magnetic and Electronic Properties of Sr Doped Infinite-Layer NdNiO2 Supercell: A Screened Hybrid Density Functional Study

    Molecules · 2023-05-10

    Yawen Hua, Meidie Wu, Qin Qin, Siqi Jiang, Linlin Chen, Yiliang Liu

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  27. First-principles investigations of 2D materials: Challenges and best practices

    Matter · 2023-09-01

    Asha Yadav, Carlos Mera Acosta, Gustavo M. Dalpian, Oleksandr I. Malyi

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  28. Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La 3 Ni 2 O 7 under pressure

    Physical review. B./Physical review. B · 2023-09-05

    D. A. Shilenko, I. Leonov

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  29. Critical role of elemental hydrogen for superconductivity in nickel oxide superconductors

    Zhongguo kexue. Wulixue Lixue Tianwenxue · 2023-09-28

    MingHui XU, Yan ZHAO, Liang QIAO

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  30. Displacive phase transitions in infinite-layer nickelates from first- and second-principles calculations

    Physical review. B./Physical review. B · 2023-10-12

    Yajun Zhang, Jingtong Zhang, Jiahang Li, P. S. Sahoo, Xu He, Jie Wang, Philippe Ghosez

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  31. Effects of different concentrations of topotactic hydrogen impurities on the electronic structure of nickelate superconductors

    Physical review. B./Physical review. B · 2023-10-26

    Chenye Qin, Mi Jiang, Liang Si

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  32. Absence of electron-phonon-mediated superconductivity in hydrogen-intercalated nickelates

    Physical review. B./Physical review. B · 2023-11-22

    Simone Di Cataldo, Paul Worm, Liang Si, Karsten Held

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  33. Evidence of hydrogen content and monovalent Ni oxidation state in non-superconducting bulk anchored infinite-layer nickelates

    Cell Reports Physical Science · 2023-12-01

    Javier Gainza, Carlos Alberto López, Federico M. Serrano-Sanchez, João Elias F. S. Rodrigues, Angelika Dorothea Rosa, Isabel Sobrados, Norbert Marcel Nemes, Neven Biškup, María Teresa Fernández-Díaz, José Luis Martínez, J. A. Alonso

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  34. Experimental Progress in Superconducting Nickelates

    Annual Review of Condensed Matter Physics · 2023-12-05

    Bai Yang Wang, Kyuho Lee, Berit Hansen Goodge

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  35. Physics of superconducting nickel oxides from first principles calculations

    Unknown journal · 2023-12-18

    Álvaro Adrián Carrasco Álvarez

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  36. Understanding of dielectric properties of cellulose

    Cellulose · 2024-02-19

    Asha Yadav, M. Boström, Oleksandr I. Malyi

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  37. Electronic properties of hydrogen-doped square-planar nickelates

    Physical review. B./Physical review. B · 2024-04-22

    Xuelei Sui, Xiangru Han, Heng Jin, Xiaoqiang Wu, Liang Qiao, Xiaohong Shao, Bing Qiang Huang

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  38. Amalgams as Hydrogen-Free Reducing Agents for Topotactic Oxide Deintercalation

    Chemistry of Materials · 2024-04-30

    Thomas J. Whoriskey, Gregory Bassen, Brandon Wilfong, Jayson B. Johnson, Daniel Naiman, Ari B. Turkiewicz, Grace A. Pan, Dan Ferenc Segedin, Elizabeth A. Pogue, Julia A. Mundy, Tyrel M. McQueen

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  39. Mechanically strong and room-temperature magnetocaloric monolayer VSi2N4 semiconductor

    Applied Physics Letters · 2024-07-08

    HE Wei-wei, Yan Yin, Ziming Tang, Xiaofan Wang, Hang Yuan, Qihua Gong, Min Yi

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  40. On the Topotactic Phase Transition Achieving Superconducting Infinite‐Layer Nickelates

    Advanced Materials · 2024-09-01

    Yan Li, Changjiang Liu, Hong Zheng, Jidong Samuel Jiang, Zihua Zhu, Xi Yan, Hui Cao, K. V. L. V. Narayanachari, Binod Paudel, Krishna Prasad Koirala, Zhan Zhang, Brandon Fisher, Huanhua Wang, Evguenia Karapetrova, Chengjun Sun, Shelly D. Kelly, Daniel Phelan, Yingge Du, Bruce Buchholz, J. F. Mitchell, Anand Bhattacharya, Dillon D. Fong, Hua Zhou

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  41. Unveiling the Fluorination Pathway of Ruddlesden–Popper Oxyfluorides: A Comprehensive In Situ X-ray and Neutron Diffraction Study

    Journal of the American Chemical Society · 2025-02-17

    Jonas Jacobs, Andy Bivour, В. Сиколенко, Holger Kohlmann, Thomas C. Hansen, James Hester, Ke Xu, Jörn Schmedt auf der Günne, Stefan G. Ebbinghaus

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  42. Role of hydrogen impurities in the high- T c superconductivity of infinite-layer nickelates

    Physical review. B./Physical review. B · 2025-06-23

    Chen Zhang, Cai-Xin Zhang, Yu Cui, Ruyue Cao, Su-Huai Wei, Hui-Xiong Deng

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  43. Importance of the crystal structure for superconductivity in infinite-layered nickel oxides

    Physical review. B./Physical review. B · 2025-08-12

    Álvaro Adrián Carrasco Álvarez, W. Prellier, Manuel Bibès, Julien Varignon

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  44. Superconductivity in spin-orbit coupled BaBi 3 formed by in situ reduction of bismuthate films

    Physical Review Materials · 2025-12-10

    Shama, Jordan T. McCourt, Merve Baksi, Gleb Finkelstein, Divine P. Kumah

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  45. Shaping the activity of neodymium modified silica supported nickel catalysts in CO2 methanation reaction

    Applied Surface Science · 2026-06-15

    Wojciech Gac, Karolina Karpińska-Wlizło, Witold Zawadzki, Grzegorz Słowik, Marcin Kuśmierz

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