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RESEARCH PAPER · ACS Omega · 2016

Systematic Approach To Calculate the Band Gap Energy of a Disordered Compound with a Low Symmetry and Large Cell Size via Density Functional Theory

Woon Bae Park, Sung Un Hong, Satendra Pal Singh, Myoungho Pyo, Kee‐Sun Sohn

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

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42 direct citing works

Systematic Approach To Calculate the Band Gap Energy of a Disordered Compound with a Low Symmetry and Large Cell Size via Density Functional TheoryOriginalA multi-element doping design for a high-performance LiMnPO 4 cathode via metaheuristic computation35Density functional theory calculations for the band gap and formation energy of Pr 4−x Ca x Si 12 O 3+x N 18−x ; a highly disordered compound with low symmetry and a large cell size18First-principles and experimental characterization of the electronic properties of CaGaSiN 3 and CaAlSiN 3 : the impact of chemical disorder13Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects1025Metaheuristics-Assisted Combinatorial Screening of Eu2+-Doped Ca–Sr–Ba–Li–Mg–Al–Si–Ge–N Compositional Space in Search of a Narrow-Band Green Emitting Phosphor and Density Functional Theory Calculations28Determination of possible configurations for Li 0.5 CoO 2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)24Rb3SiF7:Mn4+ and Rb2CsSiF7:Mn4+ Red-Emitting Phosphors with a Faster Decay Rate90Dirty engineering data-driven inverse prediction machine learning model24Crystal structure classification in ABO3 perovskites via machine learning73Catalytic mechanism of spinel oxides for oxidative electrolyte decomposition in Mg rechargeable batteries37Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations30A Highly Efficient and Stable Photocatalyst; N-Doped ZnO/CNT Composite Thin Film Synthesized via Simple Sol-Gel Drop Coating Method76A machine-learning-based alloy design platform that enables both forward and inverse predictions for thermo-mechanically controlled processed (TMCP) steel alloys46Spondias mombin flavonoids showed super-binder ability with Downstream Molecular Targets of Parkinson’s Disease: Folkloric-therapy assessment as a Scaffold for Structural Studies in Neurodegenerative disease1Spondias mombin flavonoids showed super-binder ability with downstream molecular targets of Parkinson's disease: A structural study5Pressure-driven semiconductor-metal transition in two-dimensional InSiTe3: a DFT study of thermoelectric and optoelectronic properties5Ab initio study of the structural, electronic, and optical properties of fluoro-double perovskites A2SbAgF6 (A = Li, K, Rb) for photovoltaic and optoelectronic applications13Evaluating the performance of CsSnI3/CsSnBr3 bilayer heterostructure for efficient charge transport in perovskite solar cells: An integrated experimental and DFT study0Experimentally realizing α-Li3PS4-like lithium transport in a room-temperature-stable Li4.4MS4 framework through Pareto-guided computational discovery0

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19 direct citing papers saved.

  1. A multi-element doping design for a high-performance LiMnPO 4 cathode via metaheuristic computation

    Journal of Materials Chemistry A · 2017-01-01

    Young Hwa Jung, Woon Bae Park, Myoungho Pyo, Kee‐Sun Sohn, Docheon Ahn

    Read original paper ↗ ·

  2. Density functional theory calculations for the band gap and formation energy of Pr 4−x Ca x Si 12 O 3+x N 18−x ; a highly disordered compound with low symmetry and a large cell size

    Physical Chemistry Chemical Physics · 2017-01-01

    Sung Un Hong, Satendra Pal Singh, Myoungho Pyo, Woon Bae Park, Kee‐Sun Sohn

    Read original paper ↗ ·

  3. First-principles and experimental characterization of the electronic properties of CaGaSiN 3 and CaAlSiN 3 : the impact of chemical disorder

    Physical Chemistry Chemical Physics · 2017-01-01

    Robin Niklaus, J. Minář, Jonas Häusler, Wolfgang Schnick

    Read original paper ↗ ·

  4. Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects

    Chemical Reviews · 2017-02-27

    Xian Qin, Xiaowang Liu, Xiaowang Liu, Wei Huang, Marco Bettinelli, Xiaogang Liu, Xiaogang Liu

    Read original paper ↗ ·

  5. Metaheuristics-Assisted Combinatorial Screening of Eu2+-Doped Ca–Sr–Ba–Li–Mg–Al–Si–Ge–N Compositional Space in Search of a Narrow-Band Green Emitting Phosphor and Density Functional Theory Calculations

    Inorganic Chemistry · 2017-08-04

    Jin-Woong Lee, Satendra Pal Singh, Minseuk Kim, Sung Un Hong, Woon Bae Park, Kee‐Sun Sohn

    Read original paper ↗ ·

  6. Determination of possible configurations for Li 0.5 CoO 2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)

    Physical Chemistry Chemical Physics · 2018-01-01

    Woo Gyu Han, Woon Bae Park, Satendra Pal Singh, Myoungho Pyo, Kee‐Sun Sohn

    Read original paper ↗ ·

  7. Rb3SiF7:Mn4+ and Rb2CsSiF7:Mn4+ Red-Emitting Phosphors with a Faster Decay Rate

    Chemistry of Materials · 2018-09-12

    Minseuk Kim, Woon Bae Park, Jin-Woong Lee, Jinhee Lee, Chang Hae Kim, Satendra Pal Singh, Kee‐Sun Sohn

    Read original paper ↗ ·

  8. Dirty engineering data-driven inverse prediction machine learning model

    Scientific Reports · 2020-11-24

    Jin-Woong Lee, Woon Bae Park, Byung Do Lee, Seonghwan Kim, Nam Hoon Goo, Kee‐Sun Sohn

    Read original paper ↗ ·

  9. Crystal structure classification in ABO3 perovskites via machine learning

    Computational Materials Science · 2020-12-01

    Santosh Behara, Taher Poonawala, Tiju Thomas

    Read original paper ↗ ·

  10. Catalytic mechanism of spinel oxides for oxidative electrolyte decomposition in Mg rechargeable batteries

    Journal of Materials Chemistry A · 2021-01-01

    Jonghyun Han, Shunsuke Yagi, Hirokazu Takeuchi, Masanobu Nakayama, Tetsu Ichitsubo

    Read original paper ↗ ·

  11. Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations

    Chemistry of Materials · 2021-01-12

    Byung Do Lee, Woon Bae Park, Jin-Woong Lee, Minseuk Kim, Myoungho Pyo, Kee‐Sun Sohn

    Read original paper ↗ ·

  12. A Highly Efficient and Stable Photocatalyst; N-Doped ZnO/CNT Composite Thin Film Synthesized via Simple Sol-Gel Drop Coating Method

    Molecules · 2021-03-08

    Md. Elias, Md. Nizam Uddin, Joyanta K. Saha, Md. Awlad Hossain, Dali Rani Sarker, Sonia Akter, Iqbal Ahmed Siddiquey, Jamal Uddin

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  13. A machine-learning-based alloy design platform that enables both forward and inverse predictions for thermo-mechanically controlled processed (TMCP) steel alloys

    Scientific Reports · 2021-05-26

    Jin-Woong Lee, Chaewon Park, Byung Do Lee, Joonseo Park, Nam Hoon Goo, Kee‐Sun Sohn

    Read original paper ↗ ·

  14. Spondias mombin flavonoids showed super-binder ability with Downstream Molecular Targets of Parkinson’s Disease: Folkloric-therapy assessment as a Scaffold for Structural Studies in Neurodegenerative disease

    Research Square · 2023-12-29

    Olanrewaju John Afees, Leviticus Oghenevurinrin Arietarhire, Oladimeji E. Soremekun, Ezekiel Abiola Olugbogi, Toluwanimi Omolara Afolabi, Babatunji Emmanuel Oyinloye, Olaposi Idowu Omotuyi, Steven R. H. Russell

    Read original paper ↗ ·

  15. Spondias mombin flavonoids showed super-binder ability with downstream molecular targets of Parkinson's disease: A structural study

    Informatics in Medicine Unlocked · 2024-01-01

    John A. Olanrewaju, Leviticus Oghenevurinrin Arietarhire, Oladimeji E. Soremekun, Ezekiel Abiola Olugbogi, Toluwanimi Omolara Afolabi, Precious Oluwasanmi Aribisala, Pelumi Ezekiel Alege, Abayomi O. Sodipo, Babatunji Emmanuel Oyinloye, Olaposi Idowu Omotuyi

    Read original paper ↗ ·

  16. Pressure-driven semiconductor-metal transition in two-dimensional InSiTe3: a DFT study of thermoelectric and optoelectronic properties

    Computational Materials Science · 2025-07-16

    Appu Kumar Singh, Dhiman Banik, P R Sreeram, Chandra Sekhar Tiwary, Tarun Kumar Kundu

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  17. Ab initio study of the structural, electronic, and optical properties of fluoro-double perovskites A2SbAgF6 (A = Li, K, Rb) for photovoltaic and optoelectronic applications

    Next Materials · 2025-12-17

    Mohammed Abdellaoui, Rodouan Touti, Abdelghafour El Mekkaouy, El Houcine Akarchaou, Lamiae Talha, Abdellah Tahiri, Mohammed Filali, Samir Chtita

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  18. Evaluating the performance of CsSnI3/CsSnBr3 bilayer heterostructure for efficient charge transport in perovskite solar cells: An integrated experimental and DFT study

    Journal of Physics and Chemistry of Solids · 2025-12-27

    Joy Sarkar, Suman Chatterjee

    Read original paper ↗ ·

  19. Experimentally realizing α-Li3PS4-like lithium transport in a room-temperature-stable Li4.4MS4 framework through Pareto-guided computational discovery

    Journal of Materiomics · 2026-08-28

    Min Seuk Kim, So Yeon Choi, Kyunglim Pyo, Min Young Cho, Yujin Oh, Byung Do Lee, Min Seo Sim, Woon Bae Park, Kee‐Sun Sohn

    Read original paper ↗ ·
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