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RESEARCH PAPER · Physical Review Applied · 2019

Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy

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Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley DegeneracyOriginalSemiconductor-to-metal reconstructive phase transition and superconductivity of anti-perovskite Ca 3 PN under hydrostatic pressure16Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi)40Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba 3 SnO10Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A = Ca, Sr and Ba)21Optoelectronic and thermoelectric properties of A3AsN (A = Mg, Ca, Sr and Ba) in cubic and orthorhombic phase41Effect of spin orbit coupling on antiperovskites: Sr 3 BO (B = Pb, Sn)2A simple formula for calculating the carrier relaxation time60Effect of source to the substrate distance on thermoelectric properties of copper nitride thin films grown by thermal evaporation method8Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources42The Role of Electronic Bandstructure Shape in Improving the Thermoelectric Power Factor of Complex Materials4Discovery of multi-anion antiperovskites X6NFSn2 (X = Ca, Sr) as promising thermoelectric materials by computational screening25Enhancement in the optoelectronic and thermoelectric properties of the NaASb (A= Ca, Sr and Ba) Sodium Antimonides via switching from P4/nmm to P62 m symmetry6Inverse‐Perovskite Ba 3 B O ( B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity21Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)18Thermoelectric properties of lead-free anti-perovskites X3BN (B = Bi, Sb, X = Mg, Ca, Sr): A theoretical study based on first-principles calculations and machine learning interatomic potential15Higher-order topological Dirac phase in Y3InC: a first-principles study2Measuring Octahedral Rotations in Perovskite Oxide Heterostructures0Interplay between the B -sites’ valence states and phonon dynamics in the Ca 3 B O ( B = Si, Ge, Sn, and Pb) antiperovskites2Thermoelectric Properties of Antiperovskite X3SiO (X = Sr and Ba)0Possible high thermoelectric power factor in alkali-metal-intercalated BC 3 : Anisotropic multiple valleys originating from the van Hove singularity of graphene0Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport10Enhancement of thermoelectric performance of Ca3Co4O9 compact by high orientation0Structural evolution, superconductivity, and high carrier mobility of anti-perovskite Ca 3 BiX (X = H, N, P): first-principles calculations0Effects of non-stoichiometry on the incipient magnetic properties of SnNCo30Anharmonic lattice dynamics and thermoelectric performance of mixed-anion antiperovskites X(Ba & Sr) 3 SbN0Insights into phonon scattering, anharmonic lattice dynamics, and thermoelectric performance of Li3FPt and Na3FPt antiperovskites1

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  1. Semiconductor-to-metal reconstructive phase transition and superconductivity of anti-perovskite Ca 3 PN under hydrostatic pressure

    Journal of Materials Chemistry C · 2020-01-01

    Hao Cheng, Ai-Jie Mao, Si-Min Yang, Hao Tian, Siyu Jin, Miao Yu, Kuang Xiao-Yu

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  2. Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi)

    Physical Review Materials · 2020-04-13

    Yasuhide Mochizuki, Ha‐Jun Sung, Akira Takahashi, Yu Kumagai, Fumiyasu Oba

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  3. Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba 3 SnO

    Physical Chemistry Chemical Physics · 2021-01-01

    Javaria Batool, Syed Muhammad Alay-e-Abbas, Gustav Johansson, Waqas Zulfiqar, Muhammad Arsam Danish, Muhammad Bilal, J. Andreas Larsson, Nasir Amin

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  4. Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A = Ca, Sr and Ba)

    Materials Science in Semiconductor Processing · 2021-05-11

    Shabana Naz, Zahid Ali, Shahid Mehmood, Imad Khan, Iftikhar Ahmad

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  5. Optoelectronic and thermoelectric properties of A3AsN (A = Mg, Ca, Sr and Ba) in cubic and orthorhombic phase

    Journal of Materials Research and Technology · 2021-05-29

    Hafiz Muhammad Tahir Farid, Abeer Mera, Tahani I. Al‐Muhimeed, Abeer A. AlObaid, Hind Mohammed Albalawi, Hosameldin Helmy Hegazy, Syeda Rabia Ejaz, Rabia Yasmin Khosa, Shahid Mehmood, Zahid Ali

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  6. Effect of spin orbit coupling on antiperovskites: Sr 3 BO (B = Pb, Sn)

    Physica Scripta · 2022-02-24

    Tavneet Kaur, Murari Mohan Sinha

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  7. A simple formula for calculating the carrier relaxation time

    Computational Materials Science · 2022-07-30

    I. Mili, H’mida Latelli, Zoulikha Charifi, Hakim Baaziz, Torkia Ghellab

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  8. Effect of source to the substrate distance on thermoelectric properties of copper nitride thin films grown by thermal evaporation method

    Journal of Materials Research and Technology · 2023-05-31

    Beriham Ibrahim Basha, Jolly Jacob, Z. Tanveer, Adnan Ali, Nasir Amin, Kashif Javaid, Salma Ikram, Khalid Mahmood, Aqrab ul Ahmad, Mohammed Sultan Al-Buriahi, Ziyad Awadh Alrowaili, Hongchao Wang, Yuqing Sun

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  9. Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

    Computational Condensed Matter · 2023-07-25

    Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Rashmi Singh, S.C. Sharma, Rajeev Gupta, Tanuj Kumar, Ajay Singh Verma

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  10. The Role of Electronic Bandstructure Shape in Improving the Thermoelectric Power Factor of Complex Materials

    ACS Applied Electronic Materials · 2023-11-01

    Patrizio Graziosi, Neophytos Neophytou

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  11. Discovery of multi-anion antiperovskites X6NFSn2 (X = Ca, Sr) as promising thermoelectric materials by computational screening

    Matter · 2023-11-15

    Dan Han, Bonan Zhu, Zenghua Cai, Kieran B. Spooner, Stefan S. Rudel, Wolfgang Schnick, Thomas Bein, David O. Scanlon, H. Ebert

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  12. Enhancement in the optoelectronic and thermoelectric properties of the NaASb (A= Ca, Sr and Ba) Sodium Antimonides via switching from P4/nmm to P62 m symmetry

    Journal of Science Advanced Materials and Devices · 2023-12-07

    Hessa Al Salmah, Shahid Mehmood

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  13. Inverse‐Perovskite Ba 3 B O ( B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity

    Advanced Science · 2023-12-25

    Xinyi He, Shigeru Kimura, Takayoshi Katase, Terumasa Tadano, Satoru Matsuishi, Makoto Minohara, Hidenori Hiramatsu, Hiroshi Kumigashira, Hideo Hosono, Toshio Kamiya

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  14. Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)

    Materials Today Physics · 2024-01-25

    Jincheng Yue, Yanhui Liu, Wenling Ren, Shuyao Lin, Chen Shen, Harish Kumar Singh, Tian Shu Cui, Terumasa Tadano, Hongbin Zhang

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  15. Thermoelectric properties of lead-free anti-perovskites X3BN (B = Bi, Sb, X = Mg, Ca, Sr): A theoretical study based on first-principles calculations and machine learning interatomic potential

    AIP Advances · 2024-04-01

    Tao Hu, Yanxiao Hu, Wenqiu Shang, Li Li, Chunbao Feng, Ping Zhou, Dengfeng Li

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  16. Higher-order topological Dirac phase in Y3InC: a first-principles study

    New Journal of Physics · 2024-06-20

    P. C. Sreeparvathy, Rovi Angelo B. Villaos, Zhi-Quan Huang, Feng‐Chuan Chuang

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  17. Measuring Octahedral Rotations in Perovskite Oxide Heterostructures

    Springer eBooks · 2025-01-01

    Steven J. May

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  18. Interplay between the B -sites’ valence states and phonon dynamics in the Ca 3 B O ( B = Si, Ge, Sn, and Pb) antiperovskites

    Solid State Communications · 2025-03-13

    Andrés Camilo Garcia-Castro

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  19. Thermoelectric Properties of Antiperovskite X3SiO (X = Sr and Ba)

    Advanced materials research · 2025-03-31

    Muhammad Sholihin A. Rahim, Abdullah Chik, Yeoh Cheow Keat

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  20. Possible high thermoelectric power factor in alkali-metal-intercalated BC 3 : Anisotropic multiple valleys originating from the van Hove singularity of graphene

    Physical Review Materials · 2025-08-05

    Ryutaro Enami, Kazuhiko Kuroki, Masayuki Ochi

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  21. Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport

    Applied Physics Reviews · 2025-11-18

    Takayoshi Katase, Naoki Sato, Takao Mori

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  22. Enhancement of thermoelectric performance of Ca3Co4O9 compact by high orientation

    SSRN Electronic Journal · 2026-01-01

    Lijun Wang, Zhengxu LI, Ryouta Kubomura, Hiroyuki Yoshida, Ryosuke Yamagata, Takaomi Itoi, Yun Lu

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  23. Structural evolution, superconductivity, and high carrier mobility of anti-perovskite Ca 3 BiX (X = H, N, P): first-principles calculations

    Physical Chemistry Chemical Physics · 2026-01-01

    Jingjing Chen, Yangbo Li, Miao Yu, Zhengwei Tang, Kuang Xiao-Yu, Aijie Mao

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  24. Effects of non-stoichiometry on the incipient magnetic properties of SnNCo3

    Physica B Condensed Matter · 2026-01-15

    Pragya Tripathi, Himanshu, Murali Rangarajan, J. J. Pulikkotil

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  25. Anharmonic lattice dynamics and thermoelectric performance of mixed-anion antiperovskites X(Ba & Sr) 3 SbN

    Computational Materials Science · 2026-03-24

    Zhongrui Zhang, Qinheng Li, Weiyu Zhou, Xiang Yan, Shuming Zeng

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  26. Insights into phonon scattering, anharmonic lattice dynamics, and thermoelectric performance of Li3FPt and Na3FPt antiperovskites

    Physica B Condensed Matter · 2026-03-27

    Amir Sohail, Raz Muhammad, Saeed Ul Haq, Abdus Samad, Asad Ali

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