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RESEARCH PAPER · Matter · 2019

Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent Conductors

Oleksandr I. Malyi, Michael T. Yeung, Kenneth Reinhard Poeppelmeier, Clas Persson, Alex Zunger

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Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent ConductorsOriginalDeliberate Deficiencies: Expanding Electronic Function through Non-stoichiometry13Realization of predicted exotic materials: The burden of proof39Defects Engineering with Multiple Dimensions in Thermoelectric Materials79Gapped metals as thermoelectric materials revealed by high-throughput screening31Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells18Amorphization of Indirect Band Gap Semiconductors To Tune Their Optoelectronic Properties16Heterojunction formation in In2O3–NiO nanocomposites: Towards high specific capacitance29Hole antidoping of oxides16False metals, real insulators, and degenerate gapped metals80Proton-insertion-pseudocapacitance of tungsten bronze tunnel structure enhanced by transition metal ion anchoring8Understanding Doping of Quantum Materials170Exploring Heat-Shielding Nanoparticle-Based Materials via First-Principles Calculations and Transfer Learning4Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)39Chemistry of Oxygen Ionosorption on SnO2 Surfaces142Cesium polytungstate in sputtered solar control films. II. Electronic structure and water-induced defects5Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator46Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings91Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO315SYNTHESIS AND CHARACTERIZATION OF (Ba1-хSrx)7Nb4MoO20 POWDERS FOR PROTON-CONDUCTING SOLID OXIDE FUEL CELLS5Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals6Ab initio studies of the gas adsorption on the surface CdSe1–xSx ultra-thin films3Fermi-Level Instability as a Way to Tailor the Properties of La3Te413Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking17Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors15Tuning the Casimir-Lifshitz force with gapped metals7High-throughput computational materials screening of transition metal peroxides0Physics of band-filling correction in defect calculations of solid-state materials3Electrical properties of strained off-stoichiometric Cu–Cr–O delafossite thin films5Dielectric Spectroscopy of Non-Stoichiometric SrMnO3 Thin Films4Casimir-Lifshitz force variations across heterogeneous gapped metal surfaces2Pengaruh Tekanan Spray terhadap Sifat Optik dan Listrik Film Tipis ZnO:Mg dengan Metode Microwave Assisted Spray Pyrolysis0Discovery of novel materials through machine learning24Shifting d ‐band Center: An Overlooked Factor in Broadening Electromagnetic Wave Absorption Bandwidth38On the charge transport models in high intrinsic defect doped transparent and conducting p-type Cu–Cr–O delafossite thin films7Solution-processable ordered defect compound semiconductors for high-performance electronics12Beyond attraction: A novel approach to repulsive Casimir-Lifshitz forces using heterogeneous off-stoichiometry in gapped metals1Interplay between intrinsic defects and optoelectronic properties of semi-Heusler gapped metals1Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay3Persistent metallicity and systematic vacancies in tellurium-based quasi-one-dimensional Chevrel-type single crystals0Exploring gapped metals: An emerging class of multi-functional quantum materials1Toward dopant-free transparent electronics: Cu3SiS4 as a stable intrinsic p -type conductor0Structure and defect engineering in Mo/W‑doped BaTiO3: Relaxor ferroelectricity, weak magnetism and enhanced capacitive behavior0Co-precipitation synthesis of CdO nanoparticles: investigation of structural, optical, and thermal properties0Fingertip-inspired functionally graded interlocked strain sensor for wearable motion monitoring and intelligent soft robotics0

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  1. Deliberate Deficiencies: Expanding Electronic Function through Non-stoichiometry

    Matter · 2019-07-01

    James M. Rondinelli, Steven J. May

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  2. Realization of predicted exotic materials: The burden of proof

    Materials Today · 2019-09-25

    Oleksandr I. Malyi, Gustavo M. Dalpian, Xingang Zhao, Zhi Wang, Alex Zunger

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  3. Defects Engineering with Multiple Dimensions in Thermoelectric Materials

    Research · 2020-01-01

    Chenxi Zhao, Zhou Li, Tianjiao Fan, Chong Xiao, Yi Xie

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  4. Gapped metals as thermoelectric materials revealed by high-throughput screening

    Journal of Materials Chemistry A · 2020-01-01

    Francesco Ricci, Alexander Dunn, Anubhav Jain, Gian‐Marco Rignanese, Geoffroy Hautier

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  5. Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells

    Physical Chemistry Chemical Physics · 2020-01-01

    Adriana Pecoraro, Antonella De Maria, Paola Delli Veneri, Michele Pavone, Ana Belen Muñoz-García

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  6. Amorphization of Indirect Band Gap Semiconductors To Tune Their Optoelectronic Properties

    The Journal of Physical Chemistry C · 2020-05-29

    Oleksandr I. Malyi, Carlos Mera Acosta

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  7. Heterojunction formation in In2O3–NiO nanocomposites: Towards high specific capacitance

    Journal of Alloys and Compounds · 2020-05-30

    Sobia Jabeen, Javed Iqbal, Aqsa Arshad, Jim Williams, Sergey N. Samarin, Maria Rani

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  8. Hole antidoping of oxides

    Physical review. B./Physical review. B · 2020-06-08

    Oleksandr I. Malyi, Alex Zunger

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  9. False metals, real insulators, and degenerate gapped metals

    Applied Physics Reviews · 2020-11-30

    Oleksandr I. Malyi, Alex Zunger

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  10. Proton-insertion-pseudocapacitance of tungsten bronze tunnel structure enhanced by transition metal ion anchoring

    Nanoscale · 2021-01-01

    Siwei Zhao, Chenlong Dong, Fuqiang Huang

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  11. Understanding Doping of Quantum Materials

    Chemical Reviews · 2021-01-22

    Alex Zunger, Oleksandr I. Malyi

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  12. Exploring Heat-Shielding Nanoparticle-Based Materials via First-Principles Calculations and Transfer Learning

    ACS Applied Nano Materials · 2021-02-09

    Tomohiro Yoshida, Ryo Maezono, Kenta Hongo

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  13. Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)

    Computational Materials Science · 2021-03-21

    Changchun He, Ji-Hai Liao, Shao‐Bin Qiu, Yu‐Jun Zhao, Xiao‐Bao Yang

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  14. Chemistry of Oxygen Ionosorption on SnO2 Surfaces

    ACS Applied Materials & Interfaces · 2021-07-12

    Kostiantyn V. Sopiha, Oleksandr I. Malyi, Clas Persson, Ping Wu

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  15. Cesium polytungstate in sputtered solar control films. II. Electronic structure and water-induced defects

    Journal of Applied Physics · 2021-09-24

    Satoshi Yoshio, Keiichi Sato, Kenji Adachi

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

    Physical review. B./Physical review. B · 2022-01-19

    Oleksandr I. Malyi, Julien Varignon, Alex Zunger

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  17. Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings

    Nature Communications · 2022-02-17

    Shufeng Kong, Francesco Ricci, Dan Guevarra, Jeffrey B. Neaton, Carla Pedro Gomes, John M. Gregoire

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  18. Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3

    Physical Review Materials · 2022-03-28

    Oleksandr I. Malyi, Xingang Zhao, Annette Bussmann‐Holder, Alex Zunger

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  19. SYNTHESIS AND CHARACTERIZATION OF (Ba1-хSrx)7Nb4MoO20 POWDERS FOR PROTON-CONDUCTING SOLID OXIDE FUEL CELLS

    Ukrainian Chemistry Journal · 2022-05-25

    Oleksii Bezdorozhev, Ievgen Solodkyi, Anna Ostroverkh, Igor A. Morozov, Yevhenii Ostroverkh, Yuriy Solonin

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  20. 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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  21. Ab initio studies of the gas adsorption on the surface CdSe1–xSx ultra-thin films

    Applied Nanoscience · 2023-01-24

    Andrii I. Kashuba, I. V. Semkiv, Bohdan V. Andriyevsky, Г. А. Ильчук, N. Yu. Kashuba

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  22. 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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  23. Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking

    Physical Review Materials · 2023-04-18

    Oleksandr I. Malyi, Alex Zunger

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  24. Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors

    Applied Physics Letters · 2023-08-07

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

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  25. Tuning the Casimir-Lifshitz force with gapped metals

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

    M. Boström, Muhammad Rizwan Khan, Harshan Reddy Gopidi, Iver Brevik, Yang Li, Clas Persson, Oleksandr I. Malyi

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  26. High-throughput computational materials screening of transition metal peroxides

    Physical Chemistry Chemical Physics · 2023-11-28

    Yin-Hui Peng, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

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  27. Physics of band-filling correction in defect calculations of solid-state materials

    RSC Advances · 2024-01-01

    Harshan Reddy Gopidi, Lovelesh Vashist, Oleksandr I. Malyi

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  28. Electrical properties of strained off-stoichiometric Cu–Cr–O delafossite thin films

    Journal of Physics Condensed Matter · 2024-02-16

    Marco Moreira, Jonathan Crêpellière, Jérôme Polesel‐Maris, Renaud Leturcq, Jérôme Guillot, Y.H. Fleming, Petru Lunca‐Popa

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  29. Dielectric Spectroscopy of Non-Stoichiometric SrMnO3 Thin Films

    Inorganics · 2024-02-27

    Shuang Zeng, Jing Yang, Qingqing Liu, Jiawei Bai, Wei Bai, Yuanyuan Zhang, Xiaodong Tang

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  30. Casimir-Lifshitz force variations across heterogeneous gapped metal surfaces

    Physical review. B./Physical review. B · 2024-07-12

    M. Boström, Subhojit Pal, Harshan Reddy Gopidi, Silvio Osella, Ayda Gholamhosseinian, G. Palasantzas, Oleksandr I. Malyi

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  31. Pengaruh Tekanan Spray terhadap Sifat Optik dan Listrik Film Tipis ZnO:Mg dengan Metode Microwave Assisted Spray Pyrolysis

    JST (Jurnal Sains dan Teknologi) · 2024-07-25

    Sulhadi Sulhadi, Siti Hidayatur Rofi'ah, Siti Aisyah Wahyuni, Muqoyyanah Muqoyyanah, Putut Marwoto

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  32. Discovery of novel materials through machine learning

    Journal of Physics Condensed Matter · 2024-08-06

    Akinwumi Akinpelu, Mangladeep Bhullar, Yansun Yao

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  33. Shifting d ‐band Center: An Overlooked Factor in Broadening Electromagnetic Wave Absorption Bandwidth

    Advanced Functional Materials · 2024-08-27

    Kai Yao, Fei Pan, Hongsheng Liang, Xiang Zhang, Lixin Li, Lixin Song, Yang Yang, Bin Yuan, Wei Lü

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  34. On the charge transport models in high intrinsic defect doped transparent and conducting p-type Cu–Cr–O delafossite thin films

    Journal of Physics D Applied Physics · 2024-09-26

    Jonathan Crêpellière, Marco Moreira, Petru Lunca‐Popa, Renaud Leturcq, D. Lenoble

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  35. Solution-processable ordered defect compound semiconductors for high-performance electronics

    Science Advances · 2024-10-09

    H.C. Wang, Fufei An, Cindy Y. Wong, Kaijun Yin, Jiangnan Liu, Yihan Wang, Jian‐Min Zuo, André Schleife, Qing Ping Cao

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  36. Beyond attraction: A novel approach to repulsive Casimir-Lifshitz forces using heterogeneous off-stoichiometry in gapped metals

    Physics Letters A · 2024-12-11

    Subhojit Pal, S. Osella, Oleksandr I. Malyi, M. Boström

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  37. Interplay between intrinsic defects and optoelectronic properties of semi-Heusler gapped metals

    Physical Chemistry Chemical Physics · 2025-01-01

    Muhammad Rizwan Khan, Jin Yang, Jincheng Kong, Xiaoguang Li, Zheng Wang

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  38. Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay

    Journal of Materials Informatics · 2025-03-03

    Harshan Reddy Gopidi, Lovelesh Vashist, Oleksandr I. Malyi

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  39. Persistent metallicity and systematic vacancies in tellurium-based quasi-one-dimensional Chevrel-type single crystals

    Matter · 2025-12-08

    Kaleolani S. Ogura, Sirisak Singsen, Dmitri Leo Mesoza Cordova, Jinyu Liu, Griffin M. Milligan, Diana Lopez, Tyler A. Kerr, Joseph W. Ziller, Rahul S. Rao, Luis A. Jauregui, Elizabeth Lee, Maxx Q. Arguilla

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  40. Exploring gapped metals: An emerging class of multi-functional quantum materials

    Applied Physics Reviews · 2026-02-13

    Muhammad Rizwan Khan, Ghulam Hussain, Jin Yang, Xiaoguang Li, Jincheng Kong, Zheng Wang

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  41. Toward dopant-free transparent electronics: Cu3SiS4 as a stable intrinsic p -type conductor

    Applied Physics Letters · 2026-04-05

    Changqing Lin, Yu‐Jun Zhao, Clas Persson, Dan Ding Huang

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  42. Structure and defect engineering in Mo/W‑doped BaTiO3: Relaxor ferroelectricity, weak magnetism and enhanced capacitive behavior

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  43. Co-precipitation synthesis of CdO nanoparticles: investigation of structural, optical, and thermal properties

    The European Physical Journal B · 2026-09-01

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  44. Fingertip-inspired functionally graded interlocked strain sensor for wearable motion monitoring and intelligent soft robotics

    Chemical Engineering Journal · 2026-09-29

    Lin Shi, Yu Yang, Jian Zhou, Hui Chen, Lu Wang, Jin Shuning, Wen Lu, Yanwei Li, Hongbo Xie, Yongqing Fu

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