采用第一性原理框架下的全势缀加平面波方法研究了Cu-N共掺杂的ZnO体系的电子结构和磁学性能.基于总能的计算表明,Cu-N共掺杂体系在基态下具有稳定的铁磁性,这个铁磁性的起源可以利用双交换理论进行解释.同时,电子结构的计算表明,掺杂体系在基态下呈现的是半金属特性.在Zn1-xCuxO1-yNy (x=0.0625, y=0.0625)中体系的总的磁矩为2 μB.这些磁矩主要来源于Cu-3d电子和O-2p电子以及N-2p电子的相互作用.
The electronic structure and magnetic properties of Cu-N co-doped ZnO were extensively investigated using the full potential linearized augmented plane wave (FPLAPW) method. Total energy calculations show that copper and nitrogen Cu-N co-doped ZnO has a stable ferromagnetic ground state, which could be explained by the double-exchange theory. Furthermore, the electronic structure indicates that co-doped system is a semi-metal within the generalized gradient approximation (GGA). The calculated magnetic moment of Zn1-xCuxO1-yNy system (x=0.0625, y=0.0625) is 2.00 μB per unit cell, which mainly arises from the copper and nitrogen atoms with a little contribution from the nearest-neighboring oxygen atoms due to the hybridization interaction between the Cu-3d states and the nearest-neighboring O-2p and N-2p states.
参考文献
| [1] | Dietl T .Zener Model Description of Ferromagnetism in Zinc-blende Magnetic Semiconductors[J].Science,2000,287(5455):1019. |
| [2] | Buchholz D .Room-temperature Ferromagnetism in Cu-doped ZnO Thin Films[J].Applied Physics Letters,2005,87:082504. |
| [3] | Fink K .Ab initio cluster calculations of the magnetic properties of ZnO doped with transition metal ions[J].Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature,2006(2-3):297-307. |
| [4] | Diaconu M;Schmidt H;Hochmuth H;Lorenz M;Benndorf G;Spemann D;Setzer A;Esquinazi P;von Wenckstern H;Gross R .Room-temperature ferromagnetic Mn-alloyed ZnO films obtained by pulsed laser desposition[J].Journal of Magnetism and Magnetic Materials,2006(2):212-221. |
| [5] | Ye L;Freeman A;Delley B .Half-metallic Ferromagnetism in Cu-doped ZnO:Density Functional Falculations[J].Physical Review B,2006,73(03):33203. |
| [6] | Herng TS;Lau SP;Yu SF;Yang HY;Ji XH;Chen JS;Yasui N;Inaba H .Origin of room temperature ferromagnetism in ZnO : Cu films[J].Journal of Applied Physics,2006(8):86101-1-86101-3-0. |
| [7] | Huang D .Magnetism and Clustering in Cu Doped ZnO[J].Applied Physics Letters,2008,92:182509. |
| [8] | Yukio Sato;Takahisa Yamamoto;Yuichi Ikuhara .Atomic Structures and Electrical Properties of ZnO Grain Boundaries[J].Journal of the American Ceramic Society,2007(2):337-357. |
| [9] | Sanmyo M;Tomita Y;Kobayashi K .Preparation of zinc oxide films containing Be and N atoms by radio frequency magnetron sputtering[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2005(1/2):189-194. |
| [10] | Park C;Zhang S;Wei S .Origin of P-type Doping Difficulty in ZnO:The Impurity Perspective[J].Physical Review B,2002,66(07):73202. |
| [11] | D. Maouche;P. Ruterana;L. Louail .Carrier-mediated ferromagnetism in N co-doped (Zn, Mn)O-based diluted magnetic semiconductors[J].Physics Letters, A,2007(3):231-234. |
| [12] | Slater J .A Simplification of the Hartree-fock Method[J].Physical Review,1951,81(03):385-390. |
| [13] | Petersen M .Improving the Efficiency of FP-LAPW Calculations[J].Arxiv Preprint Cond-mat,1999,99:02277. |
| [14] | Madsen G .Efficient Linearization of the Augmented Plane-wave Method[J].Physical Review B,2001,64(19):195134. |
| [15] | Song C;Geng KW;Zeng F;Wang XB;Shen YX;Pan F;Xie YN;Liu T;Zhou HT;Fan Z .Giant magnetic moment in an anomalous ferromagnetic insulator: Co-doped ZnO[J].Physical review, B. Condensed matter and materials physics,2006(2):4405-1-4405-6-0. |
| [16] | Gao GY;Yao KL;Sasioglu E;Sandratskii LM;Liu ZL;Jiang JL .Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles[J].Physical review, B. Condensed matter and materials physics,2007(17):4442-1-4442-7-0. |
| [17] | Sasoglu E;Sandratskii L;Bruno P .Tuning the Exchange Interactions and Curie Temperature in Semi-heusler Alloys[J].Selected Results,2005,380(315):360-365. |
| [18] | Sato K.;Dederics PH.;Katayama-Yoshida H. .Curie temperatures of III-V diluted magnetic semiconductors calculated from first principles[J].EPL,2003(3):403-408. |
| [19] | De Groot R .New Class of Materials:Half-metallic Ferromagnets[J].Physical Review Letters,1983,50(25):2024-2027. |
| [20] | Irkhin V;Katsnel'son M .Half-metallic Ferromagnets[J].Physics-Uspekhi,1994,37(07):659-676. |
| [21] | Katsnelson MI;Irkhin VY;Chioncel L;Lichtenstein AI;de Groot RA .Half-metallic ferromagnets: From band structure to many-body effects[J].Reviews of Modern Physics,2008(2):315-378. |
| [22] | Anderson P;Hasegawa H .Considerations on Double Exchange[J].Physical Review,1955,100(02):675-681. |
- 下载量()
- 访问量()
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%