Effect of Gd doping on the magnetism and work function of Fe1-xGdx/Fe (001)

doi:10.1088/1674-1056/23/5/056301

Abstract The magnetism and work function Φ of Fe_1-xGd_x/Fe (001) films have been investigated using first-principles methods based on the density functional theory. The calculated results reveal that Gd doping on the Fe (001) surface would greatly affect the geometrical structure of the system. The restruction of the surface atoms leads to the transition of magnetic coupling between Gd and Fe atoms from ferromagnetic (FM) for 0.5 ≤ x ≤ 0.75 to antiferromagnetic (AFM) for x=1.0. For Fe_1-xGd_x/Fe (001) (x=0.25, 0.5, 0.75, 1.0), the charge transfer from Gd to Fe leads to a positive dipole formed on the surface, which is responsible for the decrease of the work function. Moreover, it is found that the magnetic moments of Fe and Gd on the surface layer can be strongly influenced by Gd doping. The changes of the work function and magnetism for Fe_1-xGd_x/Fe (001) can be explained by the electron transfer, the magnetic coupling interaction between Gd and Fe atoms, and the complex surface restruction. Our work strongly suggests that the doping of the metal with a low work function is a promising way for modulating the work function of the magnetic metal gate.

Keywords: first-principles method doping magnetism work function

Received: 03 August 2013
Revised: 23 October 2013
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	75.70.-i	(Magnetic properties of thin films, surfaces, and interfaces)
	65.40.gh	(Work functions)
	75.50.Bb	(Fe and its alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11004039) and the National Basic Research Program of China (Grant No. 2011CBA00200).

Corresponding Authors: Huang Zhi-Gao
E-mail: zghuang@fjnu.edu.cn

About author: 63.20.dk; 75.70.-i; 65.40.gh; 75.50.Bb

Cite this article:

Tang Ke-Qin (汤可嵚), Zhong Ke-Hua (钟克华), Cheng Yan-Ming (程燕铭), Huang Zhi-Gao (黄志高) Effect of Gd doping on the magnetism and work function of Fe_1-xGd_x/Fe (001) 2014 Chin. Phys. B 23 056301

[1]	Schmidt G, Ferrand D, Molenkamp L W, Filip A T and Van Wees B J 2000 Phys. Rev. B 62 R4790
[2]	Rashba E I 2000 Phys. Rev. B 62 R16267
[3]	Fert A and Jaffrés H 2001 Phys. Rev. B 64 184420
[4]	Dash S P, Sharma S, Patel R S, de Jong M P and Jansen R 2009 Nature 462 491
[5]	Min B C, Motohashi K, Lodder C and Jansen R 2006 Nat. Mater. 5 817
[6]	Zenkevich A V, Matveyev Y A, Lebedinskii Y Y, Mantovan R, Fanciulli, Thiess M S and Drube W 2012 J. Appl. Phys. 111 07C506
[7]	Wang B M, Ru G P, Jiang Y L, Qu X P, Li B Z and Liu R 2008 Microelectronic Engineering 85 2032
[8]	Ishii R, Matsumura K, Sakai A and Sakata T 2001 Appl. Surf. Sci. 169-170 658
[9]	Tsui B Y 2003 IEEE Electron. Device Lett. 24 153
[10]	Xu G G, Wu Q Y, Chen Z G, Huang Z G, Wu R Q and Feng Y P 2008 Phys. Rev. B 78 115420
[11]	Xu G G, Wu Q Y, Chen Z G, Huang Z G and Feng Y P 2009 J. Appl. Phys. 106 043708
[12]	Park S, Colombo L, Nishi Y and Cho K 2005 Appl. Phys. Lett. 86 073118
[13]	Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[14]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[15]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[16]	Blöchl P E 1994 Phys. Rev. B 50 17953
[17]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18]	Xu G G, Wu J, Chen Z G, Lin Y B and Huang Z G 2012 Chin. Phys. B 21 097401
[19]	Xu G G, Wu Q Y, Zhang J M, Chen Z G and Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese)
[20]	Zhong K H, Weng Z Z, Feng Q, Yang Y M and Huang Z G 2011 Chin. Phy. Lett. 28 057501
[21]	Lu P X and Qu L B 2013 Chin. Phys. Lett. 30 17101
[22]	Zhong K H, Xu G G, Cheng Y M, Tang K Q, Chen Z G and Huang Z G 2012 AIP Adv. 2 042134
[23]	Anisimov V I,Solovyev I V, Korotin M A, Czyzyk M T and Sawatzky G A 1993 Phys. Rev. B 48 16929
[24]	Anisimov V I, Korotin M A, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
[25]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[26]	Bantounas I, Goumri-Said S, Kanoun M B, Manchon A, Roqan I and Schwingenschlögl U 2011 J. Appl. Phys. 109 083929
[27]	Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616
[28]	Press W H, Flannery B P, Teukolsky S A and Vetterling W T 1986 New Numerical Recipes (2nd edn.) (Cambridge: Cambridge University Press)
[29]	Lang N D and Kohn W 1971 Phys. Rev. B 3 1215
[30]	Hafner J and Spišák D 2005 Phys. Rev. B 72 144420
[31]	Acet M, Zahres H, Wassermann E F and Pepperhoff W 1994 Phys. Rev. B 49 6012
[32]	Kittel C 1996 Introduction to Solid State Physics (7th edn.) (New York: John Wiley & Sons, Inc.)
[33]	Turner A M, Chang Y J and Erskine J L 1982 Phys. Rev. Lett. 48 348
[34]	Blonski P and Kiejna A 2004 Vacuum 74 179
[35]	Paggel J J, Wei C M, Chou M Y, Luh D A, Miller T and Chiang T C 2002 Phys. Rev. B 66 233403
[36]	Beaudry B J and Gschneider K A 1982 Handbook on the Physics and Chemistry of Rare Earth's 1 216
[37]	Roeland L W, Cock G J, Muller F A, Moleman A C, McEwen K A, Jordanl R G and Jone D W 1975 J. Phys. F: Metal Phys. 5 L233
[38]	Shick A B, Pickett W E and Fadley C S 2000 Phys. Rev. B 61 R9213
[39]	Michaelson H B 1977 J. Appl. Phys. 48 4729
[40]	Leung T C, Kao C L, Su W S, Feng Y J and Chan C T 2003 Phys. Rev. B 68 195408
[41]	Huang S F, Chang R S, Leung T C and Chan C T 2005 Phys. Rev. B 72 075433
[42]	Black-Schaffer A M and Cho K 2006 J. Appl. Phys. 100 124902
[43]	Huang Z G and Du Y W 2002 Phys. Lett. A 300 641
[44]	Ramanathan A A, Khalifeh J M and Hamad B A 2008 J. Magn. Magn. Mater. 320 2629
[45]	Freeman A J and Wu R Q 1991 J. Magn. Magn. Mater. 100 497
[46]	Wang C S and Freeman A J 1981 Phys. Rev. B 24 4364
[47]	Sajieddine M, Bauer P, Cherifi K, Dufour C and Marchal G 1994 Phys. Rev. B 49 8815

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Effect of Gd doping on the magnetism and work function of Fe1-xGdx/Fe (001)

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Effect of Gd doping on the magnetism and work function of Fe_1-xGd_x/Fe (001)