Electronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory
A. Stashans** , K. Rivera
Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Ecuador
Abstract ：Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impurities is studied using density functional theory (DFT) calculations. An intra-atomic interaction term for the strongly correlated $d$-electrons by an unrestricted Hartree–Fock approximation (DFT+$U$ method) is introduced to more precisely describe the system under study. The electronic and magnetic properties are investigated and discussed in detail. In particular, it is found that relative defect positions might influence the outcome if the material exhibits or not the n-type electrical conductivity.
收稿日期: 2016-06-04
出版日期: 2016-09-30
:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.20.Nr
(Semiconductor compounds)
75.30.Hx
(Magnetic impurity interactions)
[1] Huang M H, Mao S, Feick H, Yan H, Wy Y, Kind H, Weber E, Russo R and Yang P 2001 Science 292 1897 [2] Mahan G D 1983 J. Appl. Phys. 54 3825 [3] Keis K, Magnusson E, Lindstrom H, Lindquist S E and Hagfeldt A 2002 Sol. Energy Mater. Sol. Cells 73 51 [4] Wang H T, Kang B S, Ren F, Tien L C, Sadik P W, Norton D P, Pearson S J and Lin J 2005 Appl. Phys. Lett. 86 243503 [5] Xu C X, Sun X W, Dong Z L and Yu M B 2004 Appl. Phys. Lett. 85 3878 [6] Wolf S A, Awschalom D D, Buhrman R A, Daughton J M, von Molnár S, Roukes M L, Chtchelkanova A Y and Treger D M 2001 Science 294 1488 [7] Wu Y and Chen H 2012 J. Magn. Magn. Mater. 324 2153 [8] Sharma V K, Najim M, Srivastava A K and Varma G D 2012 J. Magn. Magn. Mater. 324 683 [9] Manivannan A, Dutta P, Glaspell G and Seehra M S 2006 J. Appl. Phys. 99 08M110 [10] Chang G S, Kurmaev E Z, Boukhvalov D W, Finkelstein L D, Colis S, Pedersen T M, Moewes A and Dinia A 2007 Phys. Rev. B 75 195215 [11] Walsh A, Da Silva J L F and Wei S H 2008 Phys. Rev. Lett. 100 256401 [12] Xu Q, Schmidt H, Zhou S, Potzger K, Helm M, Hochmuth H, Lorenz M, Setzer A, Esquinazi P, Meinecke C and Grundmann M 2008 Appl. Phys. Lett. 92 082508 [13] Lathiotakis N N, Andriotis A N and Menon M 2008 Phys. Rev. B 78 193311 [14] Jayakumar O D, Salunke H G, Kadam R M, Mohapatra M, Yaswant G and Kulshreshtha S K 2006 Nanotechnology 17 1278 [15] Glaspell G, Dutta P and Manirannan A 2005 J. Cluster Sci. 16 523 [16] Dietl T 2006 Nat. Mater. 5 673 [17] Kane M H, Strassburg M, Fenwick W E, Asghar A, Payne A M, Gupta S, Song Q, Zhang Z J, Dietz N, Summers C J and Ferguson I T 2006 J. Cryst. Growth 287 591 [18] Ozaki N, Okabayashi I, Kumekawa T, Nishizawa N, Marcet S, Kuroda S and Takita T 2005 Appl. Phys. Lett. 87 192116 [19] Kirby S and van Dover R B 2007 MRS Proc. 1035 L03 [20] Janotti A and van de Walle C G 2007 Phys. Rev. B 76 165202 [21] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 [22] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671 [23] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 [24] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758 [25] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 [26] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505 [27] Sernelius B E, Berggren K F, Jin Z C, Hamberg I and Granqvist C G 1988 Phys. Rev. B 37 10244 [28] Chevrier V L, Ong S P, Armiento R, Chan M K Y and Ceder G 2010 Phys. Rev. B 82 075122 [29] Stashans A, Kotomin E and Calais J L 1994 Phys. Rev. B 49 14854 [30] Choi S and Takeuchi T 1983 Phys. Rev. Lett. 50 1474 [31] Stashans A and Rivera R 2010 Mod. Phys. Lett. B 24 1963 [32] Leiter F, Alves H, Pfisterer D, Romanov N G, Hofmann D M and Meyer B K 2003 Physica B 340 201 [33] Maldonado F and Stashans A 2009 Phys. Scr. 80 065601 [34] Janotti A and van de Walle C G 2009 Rep. Prog. Phys. 72 126501 [35] van de Walle C G 2000 Phys. Rev. Lett. 85 1012 [36] Banerjee S, Mandal M, Gayathri N and Sardar M 2007 Appl. Phys. Lett. 91 182501 [37] Maldonado F and Stashans A 2010 J. Phys. Chem. Solids 71 784 [38] Goldman A 1999 Handbook of Modern Ferromagnetic Materials (Boston: Kluwer) p 367 [39] Ruderman M A and Kittel C 1954 Phys. Rev. 96 99 [40] Kasuya T 1956 Prog. Theor. Phys. 16 45 [41] Yosida K 1957 Phys. Rev. 106 893 [42] Yan L, Ong C K and Rao X S 2004 J. Appl. Phys. 96 508
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.
[2]
.
[3]
.
[4]
.
[5]
.
[6]
.
[7]
.
[8]
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[9]
.
[10]
.
[11]
.
[12]
.
[13]
.
[14]
.
[15]
.
2016, Vol. 33 
