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RESEARCH PAPER · Vacuum · 2014

Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces

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Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfacesOriginalStability and electronic structure of MgAl2O4(1 1 1) surfaces: A first-principles study39Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO 2 using GGA and B3LYP functionals15Stability and electronic properties of CuAlO2 ( 11 2 − 0 ) surfaces13Structural and electronic properties of low-index surfaces of NbAl3 intermetallic with first-principles calculations39Thermodynamic investigations on the growth of CuAlO2 delafossite crystals19Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia70Realizing Shallow Acceptor Levels in Delafossite CuAlO2 () Surfaces by Chalcogen Doping2First-Principles to Study the Electronic Structure of CuAlO2 Materials0Effect of the CuAl2O4 and CuAlO2 Phases in Catalytic Wet Air Oxidation of ETBE and TAME using CuO/γ‐Al2O3 catalysts7Investigation on adsorption of Ar and N2 on α-Al2O3(0001) surface from first-principles calculations13Structural, electronic properties and boron stability of (001) surface of Nb5Si3 intermetallic by first-principles calculations7A member of p-type TCO family: Sn2TaxNb2-xO7 with a tunable band gap and controllable hole mobility8Stability of Cun (n = 1–4) clusters adsorption on CuAlO2 (11 2¯ 0) surfaces using atomic thermodynamics6Theoretical insights into H 2 O adsorption on CuAlO 2 (1120) surfaces: from low to high coverage51D cuprates ACuO 2 (A = Li, Na, K, Ru, Cs): not a simple atomic insulator1Interface structure and macroscale performance trade-offs in hydrogen-reduced Cu/Al2O3 electronic packaging: An integrated experimental and DFT study on time-dependent interfacial engineering0

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  1. Stability and electronic structure of MgAl2O4(1 1 1) surfaces: A first-principles study

    Computational Materials Science · 2015-10-20

    Xiao Li, Qun Hui, Shao Dong-Yuan, Jing-Jing Chen, Chunmei Li, Nanpu Cheng

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  2. Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO 2 using GGA and B3LYP functionals

    Physical Chemistry Chemical Physics · 2016-01-01

    Qi‐Jun Liu, Zhen Jiao, Fusheng Liu, Zheng‐Tang Liu

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  3. Stability and electronic properties of CuAlO2 ( 11 2 − 0 ) surfaces

    Current Applied Physics · 2016-11-25

    Cheng‐Lu Jiang, Qi‐Jun Liu, Fusheng Liu, Zheng‐Tang Liu

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  4. Structural and electronic properties of low-index surfaces of NbAl3 intermetallic with first-principles calculations

    Applied Surface Science · 2017-05-12

    Zhen Jiao, Qi‐Jun Liu, Fusheng Liu, Bin Tang

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  5. Thermodynamic investigations on the growth of CuAlO2 delafossite crystals

    Journal of Solid State Chemistry · 2017-11-10

    Nora Wolff, Detlef Klimm, D. Siche

    Read original paper ↗ ·
  6. Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia

    Acta Materialia · 2018-04-15

    Thanaphong Phongpreecha, Jason D. Nicholas, Thomas R. Bieler, Yue Qi

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  7. Realizing Shallow Acceptor Levels in Delafossite CuAlO2 () Surfaces by Chalcogen Doping

    physica status solidi (RRL) - Rapid Research Letters · 2018-09-04

    Han Qin, Wei Dong Zeng, Cheng‐Lu Jiang, Mi Zhong, Fusheng Liu, Bin Tang, Qi‐Jun Liu

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  8. First-Principles to Study the Electronic Structure of CuAlO2 Materials

    Material Sciences · 2019-01-01

    洪江 李

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  9. Effect of the CuAl2O4 and CuAlO2 Phases in Catalytic Wet Air Oxidation of ETBE and TAME using CuO/γ‐Al2O3 catalysts

    ChemistryOpen · 2019-08-01

    Cecilia Sánchez‐Trinidad, Gloria Del Ángel, Gilberto Torres‐Torres, Adrián Cervantes‐Uribe, Adib Abiu Silahua Pavon, Zenaida Guerra‐Que, Juan Carlos Arévalo‐Pérez, Fancisco J. Tzompantzi‐Morales

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  10. Investigation on adsorption of Ar and N2 on α-Al2O3(0001) surface from first-principles calculations

    Vacuum · 2020-03-29

    Yuanchun Huang, Kuang-Ye Zhao, Yu Liu, Xie-Yi Zhang, Huayue Du, Xianwei Ren

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  11. Structural, electronic properties and boron stability of (001) surface of Nb5Si3 intermetallic by first-principles calculations

    Vacuum · 2020-06-24

    Dan Hong, Wei Dong Zeng, Mi Zhong, Xia Xu, Fusheng Liu, Bin Tang, Qi‐Jun Liu

    Read original paper ↗ ·
  12. A member of p-type TCO family: Sn2TaxNb2-xO7 with a tunable band gap and controllable hole mobility

    Materials Science and Engineering B · 2021-05-29

    Mi Zhong, Wei Dong Zeng, Fusheng Liu, Bin Tang, Qi‐Jun Liu

    Read original paper ↗ ·
  13. Stability of Cun (n = 1–4) clusters adsorption on CuAlO2 (11 2¯ 0) surfaces using atomic thermodynamics

    Applied Surface Science · 2021-11-30

    Hongtao Wang, Lichao Wang, Lihong Cheng, Gang Feng, Xiaohu Yu

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  14. Theoretical insights into H 2 O adsorption on CuAlO 2 (1120) surfaces: from low to high coverage

    Journal of Materials Chemistry A · 2024-01-01

    Chunyan Sun, Shuwei Xiao, Chengkai Jin, Runping Ye, Rongbin Zhang, Lihong Cheng, Qiang Li, Gang Feng

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  15. 1D cuprates ACuO 2 (A = Li, Na, K, Ru, Cs): not a simple atomic insulator

    Journal of Materials Chemistry C · 2025-01-01

    Bing Liu, Xiaole Qiu, Hongchao Yang, Lianzhen Cao, Zhao Liu

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  16. Interface structure and macroscale performance trade-offs in hydrogen-reduced Cu/Al2O3 electronic packaging: An integrated experimental and DFT study on time-dependent interfacial engineering

    Journal of the European Ceramic Society · 2025-10-25

    Yunjia Hu, Renli Fu, Guoping Bei, Xiumei Li, Zhenguo Wang, Guangming Liu, Bingjie Xie

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