Acta Physica Sinica, Volume. 68, Issue 23, 237303-1(2019)
Fig. 1. Geometry of alkali and alkali-earth metals doped GaN monolayer: (a) Top view; (b) side view.碱金属和碱土金属掺杂GaN单层结构图 (a) 俯视图; (b) 侧视图
Fig. 2. Spin charge density distributions of single atom doped GaN monolayer, isosurface is 0.004 eV/Å: (a) Li doping; (b) Na doping; (c) K doping; (d) Rb doping; (e) Be doping; (f) Mg doping; (g) Sr doping.单原子掺杂GaN单层的自旋电荷密度分布图, 等值面为0.004 eV/Å (a) Li掺杂; (b) Na掺杂; (c) K掺杂; (d) Rb掺杂; (e) Be掺杂; (f) Mg掺杂; (g) Sr掺杂
Fig. 3. Spin resolved total DOS and PDOS of GaN monolayer doped single-atom: (a) Pristine; (b) Li doping; (c) Na doping; (d) K doping; (e) Rb doping; (f) Be doping; (g) Mg doping; (h) Sr doping.单原子掺杂GaN单层的自旋DOS和PDOS图 (a) 未掺杂; (b) Li掺杂; (c) Na掺杂; (d) K掺杂; (e) Rb掺杂; (f) Be掺杂; (g) Mg掺杂; (h) Sr掺杂
Fig. 4. Band structures for single atom doped GaN monolayer, the blue and the red respectively represent the spin up and the spin down: (a) Pristine; (b) Li doping; (c) Na doping; (d) K doping; (e) Rb doping; (f) Be doping; (g) Mg doping; (h) Sr doping.单原子掺杂GaN单层的能带结构, 图中蓝与红分别代表自旋向上与向下 (a) 未掺杂; (b) Li掺杂; (c) Na掺杂; (d) K掺杂; (e) Rb掺杂; (f) Be掺杂; (g) Mg掺杂; (h) Sr掺杂
Fig. 5. (a) Top and side views of a local structure centered on the nearest neighboring N atom of the doped atom; (b) schematic diagram of the energy-level splitting and electron filling of the nearest N atom of the Li, Be-doped atom.(a) 掺杂原子最近邻N原子为中心的局部结构俯视图和侧视图; (b) Li, Be掺杂原子最近邻N原子能级劈裂及电子填充示意图
Fig. 6. The p-orbital DOSs of the nearest neighbor N atom of doped atom: (a) Pristine; (b) Li doping; (c) Na doping; (d) K doping; (e) Rb doping; (f) Be doping; (g) Mg doping; (h) Sr doping.掺杂原子最近邻N原子的p轨道态密度图 (a) 未掺杂; (b) Li掺杂; (c) Na掺杂; (d) K掺杂; (e) Rb掺杂; (f) Be掺杂; (g) Mg掺杂; (h) Sr掺杂
Fig. 7. (a) Spin charge density distribution of the Mg-doped C4 configuration, the isosurface is 0.02 eV/Å; (b) PDOS of Mg-2p, 1N-2p, 2N-2p and 3N-2p in the Mg-doped C4 configuration.(a) Mg掺杂C4构型的自旋电荷密度分布图, 等值面为0.02 eV/Å; (b) Mg掺杂C4构型中Mg-2p, 1N-2p, 2N-2p和3N-2p的PDOS
Table 1. Energy difference , distance from the doped atom to the GaN monolayer , optimized M—N bond length dM—N, formation energy of doped system , magnetic moment of the nearest three N atoms around the doped atom and total magnetic moment of doped system . 两种掺杂模式的能量差 , M原子到GaN单层的距离 , 优化后M—N键长dM—N, 体系形成能 , 三个最近邻N原子磁矩 和体系总磁矩
View tableView in ArticleTable 1. Energy difference , distance from the doped atom to the GaN monolayer , optimized M—N bond length dM—N, formation energy of doped system , magnetic moment of the nearest three N atoms around the doped atom and total magnetic moment of doped system . 两种掺杂模式的能量差 , M原子到GaN单层的距离 , 优化后M—N键长dM—N, 体系形成能 , 三个最近邻N原子磁矩 和体系总磁矩
Metals $\Delta E$ $\Delta d$ dM—N/Å ${E_{{\rm{form}}}}$ ${M_{\rm{N}}}/{\mu _{\rm{B}}}$ ${M_{{\rm{tot}}}}/{\mu _{\rm{B}}}$ Ga-rich N-rich Li 0.295 1.127 1.972 3.522 3.303 0.543 2 Na 1.202 1.874 2.305 4.224 4.005 0.521 2 K 2.436 2.482 2.657 3.734 3.515 0.531 2 Rb 3.076 2.675 2.796 3.370 3.151 0.525 2 Be 0.000 0.000 1.679 0.582 0.363 0.218 1 Mg 0.089 0.766 1.957 3.821 3.602 0.198 1 Sr 1.956 2.031 2.382 1.324 1.105 0.239 1
Table 2. Distance between the two doped atoms after structural optimization , relative stability of the four configurations , energy difference between AFM and FM , total magnetic moment of doped system , coupling is the magnetic coupling of various configurations of double M atom doped GaN monolayer. 结构优化后两掺杂原子的距离 , 4种构型相对稳定能 , AFM与FM的能量差 , 掺杂体系总磁矩 , coupling为双M原子掺杂的GaN纳米片各构型的磁耦合态
View tableView in ArticleTable 2. Distance between the two doped atoms after structural optimization , relative stability of the four configurations , energy difference between AFM and FM , total magnetic moment of doped system , coupling is the magnetic coupling of various configurations of double M atom doped GaN monolayer. 结构优化后两掺杂原子的距离 , 4种构型相对稳定能 , AFM与FM的能量差 , 掺杂体系总磁矩 , coupling为双M原子掺杂的GaN纳米片各构型的磁耦合态
Metals Configurations ${d_{{\rm{M}} - {\rm{M}}}}$ ${E_{{\rm{RS}}}}$ $\Delta E$ ${M_{ {\rm{tot} } } }/{\mu _{\rm B}}$ Coupling Li C1 (1, 2) 3.315 0.000 0.313 4 FM C2 (1, 3) 5.663 0.318 0.049 4 FM C3 (1, 4) 6.475 0.222 0.596 4 FM C4 (1, 5) 11.215 0.222 0.034 4 FM Na C1 (1, 2) 3.662 0.000 0.308 4 FM C2 (1, 3) 5.706 0.329 0.033 4 FM C3 (1, 4) 6.475 0.216 0.481 4 FM C4 (1, 5) 11.215 0.216 0.014 4 FM K C1 (1, 2) 4.147 0.000 0.318 4 FM C2 (1, 3) 5.789 0.276 0.032 4 FM C3 (1, 4) 6.475 0.142 0.239 4 FM C4 (1, 5) 11.215 0.142 0.022 4 FM Rb C1 (1, 2) 4.326 0.000 0.322 4 FM C2 (1, 3) 5.842 0.272 0.096 4 FM C3 (1, 4) 6.475 0.137 0.240 4 FM C4 (1, 5) 11.215 0.137 0.019 4 FM Be C1 (1, 2) 3.168 0.068 0.289 2 FM C2 (1, 3) 5.597 0.000 0.000 2 FM C3 (1, 4) 6.475 0.100 0.148 2 FM C4 (1, 5) 11.215 0.100 0.119 2 FM Mg C1 (1, 2) 3.359 0.000 0.241 2 FM C2 (1, 3) 5.651 0.035 –0.003 2 FM C3 (1, 4) 6.475 0.080 0.068 2 FM C4 (1, 5) 11.215 0.079 0.168 2 FM Sr C1 (1, 2) 4.092 0.049 0.194 2 FM C2 (1, 3) 5.868 0.124 0.076 2 FM C3 (1, 4) 6.475 0.000 –0.002 0 AFM C4 (1, 5) 11.215 0.002 0.352 2 FM
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Guo-Xiang Chen, Xiao-Bo Fan, Si-Qi Li, Jian-Min Zhang.
Received: Aug. 17, 2019
Accepted: --
Published Online: Sep. 17, 2020
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