Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study
Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study
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通过第一原理研究Ga0.9375M0.0625N（M=空位，Ca）的铁磁特性、电子结构和形成能
DOI：
10.1063/1.2970158
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发表时间：
2008-08
影响因子：
3.2
通讯作者：
H. G. Cheng
中科院分区：
文献类型：
--
作者：
Z. L. Liu;G. Y. Gao;Y. Min;S. W. Fan;K. L. Yao;H. G. Cheng
采用基于自旋密度泛函理论的全势线性缀加平面波方法，研究了Ga_（0.9375）M_（0.0625）N（M=空位，Ca）的铁磁性质、电子结构和形成能.计算表明，这两种情况下更倾向于铁磁基态。磁矩主要来自缺陷中心周围的N原子，这与常规稀磁半导体不同。Ga空位的高形成能表明缺陷浓度太低而不能导致铁磁GaN。两个替代（CaGa，CaN）和两个间隙位置（四面体T，Cai−T和八面体O，Cai−O）掺杂配置的形成能表明，Ca更喜欢GaN中的替代Ga。讨论了Ga_（0.9375）Ca_（0.0625）N薄膜在热平衡富氮和真实氮生长条件下的缺陷浓度。计算结果表明，N下的缺陷浓度随温度的升高而增大。
Using the full potential linearized augmented plane wave method based on the spin density functional theory, we investigate the ferromagnetic properties, the electronic structure, and the formation energy of Ga0.9375M0.0625N (M=vacancy, Ca). The calculations indicate that both cases prefer ferromagnetic ground state. The magnetic moments mainly come from the N atoms surrounding the defect centers, which are different from the conventional diluted magnetic semiconductor. High formation energy for the Ga vacancy suggests that the defect concentration is too low to result in the ferromagnetic GaN. The formation energy for the two substitutional (CaGa,CaN) and two interstitial sites (tetrahedral T, Cai−T and octahedral O, Cai−O) doped configurations indicates that Ca prefers the substitutional Ga in GaN. The defect concentrations for the Ga0.9375Ca0.0625N under thermal equilibrium N-rich and N-realistic growth conditions are also discussed, respectively. The calculations show that defect concentration under N...
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影响因子：
8.6
作者：
Venkatesan, M;Fitzgerald, CB;Coey, JMD
通讯作者：
Coey, JMD
影响因子：
3.7
作者：
L. Ye;A. Freeman;B. Delley
通讯作者：
L. Ye;A. Freeman;B. Delley
影响因子：
3.7
作者：
C. Walle;S. Limpijumnong;J. Neugebauer
通讯作者：
C. Walle;S. Limpijumnong;J. Neugebauer
影响因子：
4
作者：
J. Park;Min Gyu Kim;H. Jang;S. Ryu;Young Mo Kim
通讯作者：
J. Park;Min Gyu Kim;H. Jang;S. Ryu;Young Mo Kim
DOI：
10.1524/zkri.1962.117.16.293
发表时间：
1962
期刊：
ArXiv
影响因子：
--
作者：
B. D. Sharma;J. Donohue
通讯作者：
B. D. Sharma;J. Donohue