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Work functions of metal hexaborides: Density functional study

Jian Wang

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

School of Science, Liaoning University of Technology, Jinzhou, Liaoning Province 121001, China

E-mail Address: jwang12b@alum.imr.ac.cn

Corresponding author.

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Chuanxi Zhu

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

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Fanshun Meng

School of Science, Liaoning University of Technology, Jinzhou, Liaoning Province 121001, China

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Gaobin Liu

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

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Yue Gu

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

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Hongde Wang

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

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Shoushan Gao

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

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, and

Kaiming Wang

College of Science, University of Science and Technology Liaoning, Anshan, Liaoning Province 114051, China

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https://doi.org/10.1142/S0217984918500070Cited by:6 (Source: Crossref)

Abstract

We present a systematic theoretical investigation on the work functions of five closed surfaces of metal hexaborides including LaB₆, BaB₆, CaB₆, CeB₆, SrB₆ and SmB₆. The results are in a close agreement with available experimental measurements and previous theoretical findings. The variations of the work function display a good trend. For BaB₆, CaB₆ and SrB₆, the increasing order is $ϕ$ $ϕ$ (100) $< ϕ$ $< ϕ$ (110) $< ϕ$ $< ϕ$ (211) $< ϕ$ $< ϕ$ (112) $< ϕ$ $< ϕ$ (111). For CeB₆, LaB₆, and SmB₆, the sequence is somewhat different: $ϕ$ $ϕ$ (100) $< ϕ$ $< ϕ$ (211) $< ϕ$ $< ϕ$ (112) $< ϕ$ $< ϕ$ (110) $< ϕ$ $< ϕ$ (111). The work function changes with the metal hexaborides series have also been discussed. The increasing order of the (100) surface is LaB₆(100) $<$ $<$ CeB₆(100) $<$ $<$ SmB₆(100) $<$ $<$ SrB₆(100) $<$ $<$ BaB₆(100) $<$ $<$ CaB₆(100). The orders for the (110) and (111) surface are similar: BaB₆(110, 111) $<$ $<$ SrB₆(110, 111) $<$ $<$ LaB₆(110, 111) $<$ $<$ CeB₆(110, 111) $<$ $<$ CaB₆(110, 111) $<$ $<$ SmB₆(110, 111). For the (112) and (211) surface, the sequence is BaB₆(112, 211) $<$ $<$ LaB₆(112, 211) $<$ $<$ CeB₆(112, 211) $<$ $<$ SrB₆(112, 211) $<$ $<$ SmB₆(112, 211) $<$ $<$ CaB₆(112, 211).

Keywords:

References

1. M. A. R. Nishltani, T. Tanaka, C. Oshima, S. Kawai and S. N. H. Iwasaki, Surf. Sci. 93 (1980) 535–549. Crossref, Web of Science, ADS, Google Scholar
2. L. W. Swanson, M. A. Gesley and P. R. Davis, Surf. Sci. 107 (1981) 263–289. Crossref, Web of Science, ADS, Google Scholar
3. C. Oshima, E. Bannai, T. Tanaka and S. Kawai, J. Appl. Phys. 48 (1977) 3925. Crossref, Web of Science, ADS, Google Scholar
4. M. A. Uijttewaal, G. A. de Wijs and R. A. de Groot, J. Phys. Chem. B 110 (2006) 18459–18465. Crossref, Web of Science, Google Scholar
5. H. Zhang, Q. Zhang, J. Tang and L.-C. Qin, J. Am. Chem. Soc. 127 (2005) 8002–8003. Crossref, Web of Science, Google Scholar
6. K. Togawa, T. Shintake, T. Inagaki, K. Onoe, T. Tanaka, H. Baba and H. Matsumoto, Phys. Rev. Spec. Top. Accel. Beams 10 (2007) 020703. Crossref, ADS, Google Scholar
7. A. A. B. Mahmoud, J. Korean Phys. Soc. 59 (2011) 3273. Crossref, Web of Science, Google Scholar
8. M. Trenary, Sci. Technol. Adv. Mater. 13 (2012) 023002. Crossref, Web of Science, Google Scholar
9. L. W. Swanson and D. R. McNeely, Surf. Sci. 83 (1979) 11–28. Crossref, Web of Science, ADS, Google Scholar
10. L.-H Li, L. Chen, J.-Q. Li and L.-M. Wu, J. Phys. Chem. C 113 (2009) 15384–15389. Crossref, Web of Science, Google Scholar
11. Y. F. Qin and S. Q. Wang, J. Electrochem. Soc. 162 (2015) C503–C508. Crossref, Web of Science, Google Scholar
12. S.-Y. Ma, L.-M. Liu and S.-Q. Wang, J. Phys. Chem. C 120 (2016) 5398–5409. Crossref, Web of Science, Google Scholar
13. W. Wang, H. Fan and Y. Ye, Polymer 51 (2010) 3575–3581. Crossref, Web of Science, Google Scholar
14. K. Liu, H. Fan, P. Ren and C. Yang, J. Alloys Compd. 509 (2011) 1901–1905. Crossref, Web of Science, Google Scholar
15. G. Kresse and J. Furthmüller, Phys. Rev. B 54 (1996) 11169–11186. Crossref, Web of Science, ADS, Google Scholar
16. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. Crossref, Web of Science, ADS, Google Scholar
17. J. Wang and S.-Q. Wang, Surf. Sci. 630 (2014) 216–224. Crossref, Web of Science, ADS, Google Scholar
18. N. N. Sirota, V. V. Novikov and A. V. Novikov, Phys. Solid State 42 (2000) 2093–2096. Crossref, Web of Science, ADS, Google Scholar
19. C. H. Booth, J. L. Sarrao, M. F. Hundley, A. L. Cornelius, G. H. Kwei, A. Bianchi, Z. Fisk and J. M. Lawrence, Phys. Rev. B 63 (2001) 224302. Crossref, Web of Science, ADS, Google Scholar
20. C.-H. Chen, T. Aizawa, N. Iyi, A. Sato and S. Otani, J. Alloys Compd. 366 (2004) L6–L8. Crossref, Web of Science, Google Scholar
21. J. Jiang, S. Li, T. Zhang, Z. Sun, F. Chen, Z. R. Ye, M. Xu, Q. Q. Ge, S. Y. Tan, X. H. Niu, M. Xia, B. P. Xie, Y. F. Li, X. H. Chen, H. H. Wen and D. L. Feng, Nat. Commun. 4 (2013) 3010. Crossref, Web of Science, ADS, Google Scholar
22. R. Monnier and B. Delley, Phys. Rev. B 70 (2004) 193403. Crossref, Web of Science, ADS, Google Scholar