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RESEARCH PAPER · Materials Today · 2019

Realization of predicted exotic materials: The burden of proof

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

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42 direct citing works

Realization of predicted exotic materials: The burden of proofOriginalEnergy, phonon, and dynamic stability criteria of 2d materials2Gapped metals as thermoelectric materials revealed by high-throughput screening31The Role of Delocalized Chemical Bonding in Square-Net-Based Topological Semimetals94Non-equilibrium dynamics, materials and structures for hot carrier solar cells: a detailed review36Hole antidoping of oxides16Fossil Energy Workshop on Quantum Information Science & Technology (Summary Report)6The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient52Two-dimensional gallium and indium oxides from global structure searching: Ferromagnetism and half metallicity via hole doping16Insulator–Metal Transition in the Nd2CoFeO6 Disordered Double Perovskite13Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization193False metals, real insulators, and degenerate gapped metals80Electronic and magnetic properties of carbide MXenes—the role of electron correlations89Prediction of tunable spin-orbit gapped materials for dark matter detection23Understanding Doping of Quantum Materials170Mass enhancement in 3d and s−p perovskites from symmetry breaking41BaBiO 3 —From single crystals towards oxide topological insulators23Oxide materials as building blocks for artificial topological insulators0Design and modulation of two-dimensional Dirac materials in beryllium/boron-based binary monolayers3Machine learning for materials discovery: Two-dimensional topological insulators71Emerging properties of carbon based 2D material beyond graphene119The first-principles investigation of structural and electronic properties of B3-HgSe amalgam1A Class of Magnetic Topological Material Candidates with Hypervalent Bi Chains40Beyond T-graphene: Two-dimensional tetragonal allotropes and their potential applications76Observation of bandgap closing in SrxBa1−xBiO3 films: Evidence toward topological order in BaBiO34Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals6Polar metals taxonomy for materials classification and discovery37Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors15First-principles investigations of 2D materials: Challenges and best practices55Tuning the Casimir-Lifshitz force with gapped metals7Perturbing finite temperature multicomponent DFT 1D Kohn–Sham systems: Peierls gap & Kohn anomaly2Emergence of quasi-1D spin-polarized states in ultrathin Bi films on InAs(111)A for spintronics applications4Physics of band-filling correction in defect calculations of solid-state materials3Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials3Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study2Accurate polymorphous description of the paramagnetic phases in MnBi2Te41Large-Gap Quantum Spin Hall Insulators in Two-Dimensional Hafnium Halides: Unraveling the Impact of Strain and Substrate3Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay3Growth of F-doped BaBiO3 thin films via flow-limited field-injection electrostatic spraying toward experimental realization of wide bandgap topological insulator2Fluorine doping of barium bismuthate by SF6 plasma0

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  1. Energy, phonon, and dynamic stability criteria of 2d materials

    arXiv (Cornell University) · 2019-01-22

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

    Read original paper ↗ ·

  2. 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

    Read original paper ↗ ·

  3. The Role of Delocalized Chemical Bonding in Square-Net-Based Topological Semimetals

    Journal of the American Chemical Society · 2020-03-06

    Sebastian Klemenz, Aurland K. Hay, Samuel M. L. Teicher, Andreas Topp, Jennifer Cano, Leslie Mareike Schoop

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  4. Non-equilibrium dynamics, materials and structures for hot carrier solar cells: a detailed review

    Semiconductor Science and Technology · 2020-03-19

    Dirk König, Yin Yao, Binesh Puthen Veettil, Sean Campbell Smith

    Read original paper ↗ ·

  5. Hole antidoping of oxides

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

    Oleksandr I. Malyi, Alex Zunger

    Read original paper ↗ ·

  6. Fossil Energy Workshop on Quantum Information Science & Technology (Summary Report)

    Unknown journal · 2020-07-01

    Stephen F. Bush, Yuhua Duan, Benjamin Gilbert, Aaron Hussey, Jeremy Levy, David C. Miller, Raphael C. Pooser, Madhava Syamlal

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  7. The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient

    Matter · 2020-07-01

    Carlos Mera Acosta, Elton Ogoshi, Adalberto Fazzio, Gustavo M. Dalpian, Alex Zunger

    Read original paper ↗ ·

  8. Two-dimensional gallium and indium oxides from global structure searching: Ferromagnetism and half metallicity via hole doping

    Journal of Applied Physics · 2020-07-17

    Ruishen Meng, Michel Houssa, Konstantina Iordanidou, Geoffrey Pourtois, Valeri Afanasiev, André L. Stesmans

    Read original paper ↗ ·

  9. Insulator–Metal Transition in the Nd2CoFeO6 Disordered Double Perovskite

    The Journal of Physical Chemistry C · 2020-09-16

    Leonardo Soares de Oliveira, Fernando P. Sabino, Daniel Zanetti de Florio, Anderson Janotti, Gustavo M. Dalpian, Jose Antonio Souza

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  10. Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

    npj Computational Materials · 2020-11-27

    Maituo Yu, Shuyang Yang, Chunzhi Wu, Noa Marom

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

    Applied Physics Reviews · 2020-11-30

    Oleksandr I. Malyi, Alex Zunger

    Read original paper ↗ ·

  12. Electronic and magnetic properties of carbide MXenes—the role of electron correlations

    Materials Today Advances · 2020-12-10

    Soungmin Bae, Y. Kang, Mohammad Khazaei, Kaoru Ohno, Yong‐Hoon Kim, Myung Joon Han, K. J. Chang, Hannes Raebiger

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  13. Prediction of tunable spin-orbit gapped materials for dark matter detection

    Physical Review Research · 2021-01-21

    Katherine Inzani, Alireza Faghaninia, Sinéad M. Griffin

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  14. Understanding Doping of Quantum Materials

    Chemical Reviews · 2021-01-22

    Alex Zunger, Oleksandr I. Malyi

    Read original paper ↗ ·

  15. Mass enhancement in 3d and s−p perovskites from symmetry breaking

    Physical review. B./Physical review. B · 2021-04-09

    Zhi Wang, Oleksandr I. Malyi, Xingang Zhao, Alex Zunger

    Read original paper ↗ ·

  16. BaBiO 3 —From single crystals towards oxide topological insulators

    Reviews in Physics · 2021-06-01

    Rosa Luca Bouwmeester, Alexander Brinkman

    Read original paper ↗ ·

  17. Oxide materials as building blocks for artificial topological insulators

    Unknown journal · 2021-07-02

    Rosa Luca Bouwmeester

    Read original paper ↗ ·

  18. Design and modulation of two-dimensional Dirac materials in beryllium/boron-based binary monolayers

    Computational Materials Science · 2021-07-22

    Jiao Chen, Bai Tao Sun, Xinyong Cai, Hongyan Wang, Yuanzheng Chen

    Read original paper ↗ ·

  19. Machine learning for materials discovery: Two-dimensional topological insulators

    Applied Physics Reviews · 2021-08-03

    Gabriel Ravanhani Schleder, Bruno Focassio, A. Fazzio

    Read original paper ↗ ·

  20. Emerging properties of carbon based 2D material beyond graphene

    Journal of Physics Condensed Matter · 2021-10-19

    Susmita Jana, Arka Bandyopadhyay, Sujoy Datta, Debaprem Bhattacharya, D. Jana

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  21. The first-principles investigation of structural and electronic properties of B3-HgSe amalgam

    Materials Today Proceedings · 2022-01-01

    M. V. Vaghela, Dhara Raval, Bindiya Babariya, Pankaj N. Gajjar

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  22. A Class of Magnetic Topological Material Candidates with Hypervalent Bi Chains

    Journal of the American Chemical Society · 2022-05-25

    Jason F. Khoury, Bingzheng Han, Milena Jovanović, Ratnadwip Singha, Xiaoyu Song, Raquel Queiroz, N. Phuan Ong, Leslie Mareike Schoop

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  23. Beyond T-graphene: Two-dimensional tetragonal allotropes and their potential applications

    Applied Physics Reviews · 2022-06-01

    Supriya Ghosal, Debnarayan Jana

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  24. Observation of bandgap closing in SrxBa1−xBiO3 films: Evidence toward topological order in BaBiO3

    Journal of Applied Physics · 2022-07-05

    Riley E. Vesto, Hyungsoo Choi, Kyekyoon Kim

    Read original paper ↗ ·

  25. 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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  26. Polar metals taxonomy for materials classification and discovery

    Physical Review Materials · 2023-01-09

    Daniel Hickox-Young, Danilo Puggioni, James M. Rondinelli

    Read original paper ↗ ·

  27. 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

    Read original paper ↗ ·

  28. 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

    Read original paper ↗ ·

  29. 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

    Read original paper ↗ ·

  30. Perturbing finite temperature multicomponent DFT 1D Kohn–Sham systems: Peierls gap & Kohn anomaly

    Journal of Physics Condensed Matter · 2023-11-03

    Adrian D. Scheppe, Michael V. Pak

    Read original paper ↗ ·

  31. Emergence of quasi-1D spin-polarized states in ultrathin Bi films on InAs(111)A for spintronics applications

    Nanoscale · 2023-12-05

    Alexey N. Mihalyuk, Leonid V. Bondarenko, A. Y. Tupchaya, Dimitry V. Gruznev, Nadezhda Yu. Solovova, V. A. Golyashov, Oleg Evgenievich Tereshchenko, Taichi Okuda, A. Kimura, Sergey V. Eremeev, Andrey V. Zotov, Alexander A. Saranin

    Read original paper ↗ ·

  32. 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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  33. Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

    Journal of Applied Physics · 2024-02-02

    Himanshu Joshi, Mateusz Wlazło, Harshan Reddy Gopidi, Oleksandr I. Malyi

    Read original paper ↗ ·

  34. Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study

    The European Physical Journal B · 2024-04-01

    Amine Madouri, M.K. Benabadji, Mohammed Benaïssa, Benali Rerbal, Hayet Si Abdelkader

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  35. Accurate polymorphous description of the paramagnetic phases in MnBi2Te4

    Computational Materials Today · 2024-06-25

    Yufei Zhao, Qiushi Yao, Pengfei Liu, Qihang Liu

    Read original paper ↗ ·

  36. Large-Gap Quantum Spin Hall Insulators in Two-Dimensional Hafnium Halides: Unraveling the Impact of Strain and Substrate

    ACS Omega · 2024-07-12

    Ruishen Meng, L. M. C. Pereira, Joris Van de Vondel, Jin Won Seo, Jean‐Pierre Locquet, Michel Houssa

    Read original paper ↗ ·

  37. 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

    Read original paper ↗ ·

  38. Growth of F-doped BaBiO3 thin films via flow-limited field-injection electrostatic spraying toward experimental realization of wide bandgap topological insulator

    Scripta Materialia · 2025-03-23

    Riley E. Vesto, Hyungsoo Choi, Kyekyoon Kim

    Read original paper ↗ ·

  39. Fluorine doping of barium bismuthate by SF6 plasma

    AIP Advances · 2025-10-01

    Luca Ceccon, I. Ahmed, Moloud Kaviani, Joris Van de Vondel, Geoffrey Pourtois, Clément Merckling

    Read original paper ↗ ·
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