摘要Motivated by recent experiments, we investigate structural, electronic, and magnetic properties of tetragonal FeSe with Fe vacancies using the state-of-the-art first-principles method. We show that Fe vacancies tend to stay in the same one of the two sublattices and thus induce ferromagnetism in the ground-state phase. Our calculated net moment is in good agreement with the experimental data available. Therefore, the ferromagnetism observed in tetragonal FeSe thin films is explained. It could be made controllable soon for spintronic applications.
Abstract：Motivated by recent experiments, we investigate structural, electronic, and magnetic properties of tetragonal FeSe with Fe vacancies using the state-of-the-art first-principles method. We show that Fe vacancies tend to stay in the same one of the two sublattices and thus induce ferromagnetism in the ground-state phase. Our calculated net moment is in good agreement with the experimental data available. Therefore, the ferromagnetism observed in tetragonal FeSe thin films is explained. It could be made controllable soon for spintronic applications.
[1] Prinz G A 1990 Science 250 1092 Wolf S A et al 2001 Science 294 1488 [2] Feng Q J et al 2004 J. Mag. Mag. Mater. 279435 Feng Q J et al 2006 Appl. Phys. Lett. 88 012505 [3] Wu X J et al 2007 Appl. Phys. Lett. 90 112105 Wu X J et al 2007 J. Crystal Growth 300 483 [4] Liu K W et al 2007 Appl. Phys. Lett. 90262503 [5] Xu X J et al 2008 J. Appl. Phys. 103 113501 [6] Mizuguchi Y et al 2008 Appl. Phys. Lett. 93152505 [7] Lee K W, Pardo V and Pickett W E 2008 Phys. Rev. B 78 174502 [8] Li Y F et al 2009 J. Phys.: Condens. Matter 21115701 and references therein [9] Kamihara Y et al 2008 J. Am. Chem. Soc. 1303296 Takahashi H et al 2008 Nature 453 376 [10] Liu H Y et al 2008 Chin. Phys. Lett. 25 3761 Zhao L et al 2008 Chin. Phys. Lett. 25 4402 [11] Zhu L F and Liu B G 2009 Europhys. Lett. 8567009 and references therein [12] Subedi A et al 2008 Phys. Rev. B 78 134514 [13] Khasanov R et al 2008 Phys. Rev. B 78220510(R) [14] Hohenberg P and Kohn W 1964 Phys. Rev. 136B864 Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 [15] Blaha P, Schwarz K, Sorantin P and Trickey S B 1990 Comput. Phys. Commun. 59 399 [16] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865 [17] Koelling D D and Harmon B N 1977 J. Phys. C 10 3107
2009, Vol. 26 
