First-principles study of electronic properties and stability of Nb5SiB2 (001) surface

doi:10.1088/1674-1056/20/3/037101

中国物理B ›› 2011, Vol. 20 ›› Issue (3): 37101-037101.doi: 10.1088/1674-1056/20/3/037101

First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface

王福合¹, 许昱江子², 尚家香²

(1)Department of Physics, Capital Normal University, Beijing 100048, China; (2)Key Laboratory of Aerospace Materials and Performance (Ministry of Educatio14), School of Materials Science and Engineering, Beihang University, Beijing 100191, China

收稿日期:2010-10-04 修回日期:2010-10-25 出版日期:2011-03-15 发布日期:2011-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50771004).

First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface

Xu Yu-Jiang-Zi(许昱江子)^a), Shang Jia-Xiang(尚家香)^a)^†,and Wang Fu-He(王福合)^b)

^a Key Laboratory of Aerospace Materials and Performance (Ministry of Educatio14), School of Materials Science and Engineering, Beihang University, Beijing 100191, China; ^b Department of Physics, Capital Normal University, Beijing 100048, China

Received:2010-10-04 Revised:2010-10-25 Online:2011-03-15 Published:2011-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50771004).

摘要/Abstract

摘要： The density functional calculations are performed to study the electronic structure and stability of Nb₅SiB₂ (001) surface with different terminations. The calculated cleavage energies along the (001) planes in Nb₅SiB₂ are 5.015 ·m^-2 and 6.593 J·m^-2 with the break of Nb--Si and Nb--NbB bonds, respectively. There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy: the larger the cleavage energy, the larger the surface relaxation. Moreover, the surface stability of the Nb₅SiB₂ (001) with different terminations has been investigated by the chemical potential phase diagram. From a thermodynamics point of view, the four terminations can be stabilized under different conditions. In chemical potential space, NbB (Nb) and Nb (Si) terminations are just stable in a small area, whereas Si (Nb) and Nb (NbB) terminations are stable in a large area (the letters in brackets represent the subsurface atoms).

关键词: first principles, Nb₅SiB₂ surface, electronic properties, surface stability

Abstract: The density functional calculations are performed to study the electronic structure and stability of Nb₅SiB₂ (001) surface with different terminations. The calculated cleavage energies along the (001) planes in Nb₅SiB₂ are 5.015 ·m^-2 and 6.593 J·m^-2 with the break of Nb–Si and Nb–NbB bonds, respectively. There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy: the larger the cleavage energy, the larger the surface relaxation. Moreover, the surface stability of the Nb₅SiB₂ (001) with different terminations has been investigated by the chemical potential phase diagram. From a thermodynamics point of view, the four terminations can be stabilized under different conditions. In chemical potential space, NbB (Nb) and Nb (Si) terminations are just stable in a small area, whereas Si (Nb) and Nb (NbB) terminations are stable in a large area (the letters in brackets represent the subsurface atoms).

Key words: first principles, Nb₅SiB₂ surface, electronic properties, surface stability

中图分类号: (Total energy and cohesive energy calculations)

71.15.Nc

73.20.At (Surface states, band structure, electron density of states)

许昱江子, 尚家香, 王福合. First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface[J]. 中国物理B, 2011, 20(3): 37101-037101.

Xu Yu-Jiang-Zi(许昱江子), Shang Jia-Xiang(尚家香), and Wang Fu-He(王福合) . First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface[J]. Chin. Phys. B, 2011, 20(3): 37101-037101.

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First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface

First-principles study of electronic properties and stability of Nb₅SiB₂ (001) surface

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