Jin-Ling Liang, Yun Zhang, Xiao-Yan Qiu, Sheng-Yu Wu, Ya Luo. First-principles study of Fe:Mg:LiTaO3 crystals [J]. Acta Physica Sinica, 2019, 68(20): 204205-1
- Acta Physica Sinica
- Vol. 68, Issue 20, 204205-1 (2019)
Fig. 1. Structures of crystals: (a) LT; (b) Fe:Mg:LT.晶体结构模型 (a) LT; (b) Fe:Mg:LT
Fig. 2. Total energy of geometry optimization for every system.各体系几何优化总能量
Fig. 3. Band structures of (a) LT; (b) Fe:LT; (c) Fe:Mg:LT; (d) Fe:Mg(E):LT.能带结构图 (a) LT; (b) Fe:LT; (c) Fe:Mg:LT; (d) Fe:Mg(E):LT
Fig. 4. Density of states of crystals: (a) Density of states of LT and Fe:Mg:LT crystals; (b) partial density of states of Fe:Mg:LT crystals.晶体态密度图 (a) LT及不同掺Mg浓度的Fe:Mg:LT晶体态密度图; (b) Fe:Mg:LT晶体分态密度图
Fig. 5. Partial density of states near the forbidden band: (a) Fe:LT; (b) Fe:Mg:LT (c) Fe:Mg(E):LT.晶体禁带附近分态密度 (a) Fe:LT; (b) Fe:Mg:LT; (c) Fe:Mg(E):LT
Fig. 6. Absorption spectra of LT, Fe:LT and Fe:Mg:LT crystals, insert (a), (b): absorption spectra of Fe:Mg:LT crystals in experiment[13].
LT及不同掺Mg浓度的Fe:Mg:LT晶体吸收光谱, 插图(a), (b): Fe:Mg:LT晶体吸收谱实验值[13]
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Table 1. Coordinates of atoms within LT crystal.
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Table 2.
Geometry optimization result and experiment values of LT crystal.
LT 晶格常数的几何优化值与实验值
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