We report the ab-initio calculational results for the half-metallicity of the Co2FeSi full Heusler alloy in (001) surfaces. Employing the +U corrections, in addition to the local density approximation (LDA) and generalized gradient approximation (GGA), we investigate the effects of surface and correlation interactions on the half-metallicity and the magnetic properties. The (001) surfaces are calculated to be metallic by both the LDA and the GGA due to the surface states the develop at the Fermi energy (EF). Upon +U correction, the surface states are pushed down below EF for the Co-terminated surface, which recovers the half-metallicity with a reduced band gap of 0.40 eV. In contrast, the FeSi-terminated surface is predicted to be metallic because the surface states remain at the Fermi level in spite of an enhanced t2g−eg band splitting caused by the correlation effect.
机构:
Henan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Li, Jingyu
Shi, Xianbiao
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Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Shi, Xianbiao
Jin, Yurong
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Henan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Def Ind Secrecy Examinat & Certificat Ctr, Beijing 100089, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Jin, Yurong
Ma, Le
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Henan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Nanjing Univ Sci & Technol, Sch Mat Sci & Engn, Nanjing 210094, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Ma, Le
Wei, Liuming
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Henan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Henan Police Coll, Dept Network Secur, Zhengzhou 450046, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Wei, Liuming
Zhang, Chi
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Henan Univ Technol, Coll Elect Engn, Zhengzhou 450001, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Zhang, Chi
Li, Hang
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Henan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
Li, Hang
Liu, Peng-Fei
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Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R ChinaHenan Univ, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan P, Kaifeng 475004, Peoples R China
机构:
Brazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Univ Fed Fluminense, Inst Fis, Av Gal Milton Tavares de Souza S-N, BR-24210346 Niteroi, RJ, BrazilBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Caraballo-Vivas, R. J.
Tedesco, J. C. G.
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Univ Estado Rio de Janeiro, Inst Politecn Rio de Janeiro, Rua Bonfim 25, BR-28625570 Nova Friburgo, RJ, BrazilBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Tedesco, J. C. G.
Checca, N. R.
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Brazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Univ Fed Fluminense, Inst Fis, Av Gal Milton Tavares de Souza S-N, BR-24210346 Niteroi, RJ, BrazilBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Checca, N. R.
Fortunato, N. M.
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Univ Aveiro, CICECO Aveiro Inst Mat, Dept Phys, P-3810193 Aveiro, PortugalBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Fortunato, N. M.
Goncalves, J. N.
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Univ Aveiro, CICECO Aveiro Inst Mat, Dept Phys, P-3810193 Aveiro, PortugalBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Goncalves, J. N.
Sanchez, D. R.
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Univ Fed Fluminense, Inst Fis, Av Gal Milton Tavares de Souza S-N, BR-24210346 Niteroi, RJ, BrazilBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Sanchez, D. R.
Carvalho, A. M. G.
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CNPEM, LNLS, BR-13083970 Campinas, SP, BrazilBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Carvalho, A. M. G.
Amaral, J. S.
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Univ Aveiro, CICECO Aveiro Inst Mat, Dept Phys, P-3810193 Aveiro, PortugalBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil
Amaral, J. S.
Reis, M. S.
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Univ Fed Fluminense, Inst Fis, Av Gal Milton Tavares de Souza S-N, BR-24210346 Niteroi, RJ, Brazil
Univ Aveiro, Phys Dept, P-3810193 Aveiro, Portugal
Univ Aveiro, I3N, P-3810193 Aveiro, PortugalBrazilian Ctr Res Phys, R Dr Xavier Sigaud 150, BR-22290180 Rio De Janeiro, RJ, Brazil