中国物理B ›› 2025, Vol. 34 ›› Issue (11): 116104-116104.doi: 10.1088/1674-1056/ae0925

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Possible orthorhombic phase of Ta2O5 under high pressures

Yan Gong(龚艳)1,2, Hui-Min Tang(唐慧敏)3, Yong Yang(杨勇)1,2,†, and Yoshiyuki Kawazoe4,5   

  1. 1 Key Laboratory of Photovoltaic and Energy Conservation Materials, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China;
    2 Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, China;
    3 College of Physics and Technology, Guangxi Normal University, Guilin 541004, China;
    4 New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-4 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan;
    5 Department of Physics, SRM University-AP, Amaravati 522240, Andhra Pradesh, India
  • 收稿日期:2025-08-07 修回日期:2025-09-08 接受日期:2025-09-19 发布日期:2025-11-06
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12074382, 11474285, and 12464012). We would like to thank Professor E. G. Wang for reading and helpful comments on the manuscript. We are grateful to the staff of the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, and the Hefei Advanced Computing Center for support of supercomputing facilities. We also thank the crew of the Center for Computational Materials Science, Institute for Materials Research of Tohoku University, and the supercomputer resources through the HPCI System Research Project (hp200246).

Possible orthorhombic phase of Ta2O5 under high pressures

Yan Gong(龚艳)1,2, Hui-Min Tang(唐慧敏)3, Yong Yang(杨勇)1,2,†, and Yoshiyuki Kawazoe4,5   

  1. 1 Key Laboratory of Photovoltaic and Energy Conservation Materials, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China;
    2 Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, China;
    3 College of Physics and Technology, Guangxi Normal University, Guilin 541004, China;
    4 New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-4 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan;
    5 Department of Physics, SRM University-AP, Amaravati 522240, Andhra Pradesh, India
  • Received:2025-08-07 Revised:2025-09-08 Accepted:2025-09-19 Published:2025-11-06
  • Contact: Yong Yang E-mail:yyanglab@issp.ac.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12074382, 11474285, and 12464012). We would like to thank Professor E. G. Wang for reading and helpful comments on the manuscript. We are grateful to the staff of the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, and the Hefei Advanced Computing Center for support of supercomputing facilities. We also thank the crew of the Center for Computational Materials Science, Institute for Materials Research of Tohoku University, and the supercomputer resources through the HPCI System Research Project (hp200246).

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摘要： A potential orthorhombic phase of Ta2O5, designated as Y-Ta2O5, is predicted under high-pressure conditions using density functional theory (DFT) combined with structural search algorithms. This phase, containing four formula units per unit cell (Z = 4), exhibits the highest Ta–O coordination numbers reported to date. Y-Ta2O5 is identified as the most energetically stable form of Ta2O5 within the pressure range of approximately 70 GPa to at least 200 GPa. Both standard DFT-GGA and higher-accuracy GW calculations indicate that Y-Ta2O5 is a wide-bandgap semiconductor with a direct bandgap. Furthermore, nuclear quantum effects (NQEs) introduce nontrivial corrections to external pressure at fixed volumes, underscoring their significance in high-pressure phase stability analyses.

关键词: Ta2O5, high-pressure, orthorhombic phase, first-principles, nuclear quantum effects

Abstract: A potential orthorhombic phase of Ta2O5, designated as Y-Ta2O5, is predicted under high-pressure conditions using density functional theory (DFT) combined with structural search algorithms. This phase, containing four formula units per unit cell (Z = 4), exhibits the highest Ta–O coordination numbers reported to date. Y-Ta2O5 is identified as the most energetically stable form of Ta2O5 within the pressure range of approximately 70 GPa to at least 200 GPa. Both standard DFT-GGA and higher-accuracy GW calculations indicate that Y-Ta2O5 is a wide-bandgap semiconductor with a direct bandgap. Furthermore, nuclear quantum effects (NQEs) introduce nontrivial corrections to external pressure at fixed volumes, underscoring their significance in high-pressure phase stability analyses.

Key words: Ta2O5, high-pressure, orthorhombic phase, first-principles, nuclear quantum effects

中图分类号:  (Crystallographic aspects of phase transformations; pressure effects)

  • 61.50.Ks
63.20.dk (First-principles theory) 71.20.Nr (Semiconductor compounds)