First-principles study of Cu:Fe:Mg:LiNbO3 crystals

Ya Luo; Yun Zhang; Jin-Ling Liang; Lin-Feng Liu

doi:10.7498/aps.69.20191799

Journals >Acta Physica Sinica >Volume 69 >Issue 5 >Page 054205-1 > Article

Acta Physica Sinica
Vol. 69, Issue 5, 054205-1 (2020)

First-principles study of Cu:Fe:Mg:LiNbO₃ crystals

Ya Luo, Yun Zhang^*, Jin-Ling Liang, and Lin-Feng Liu

Author Affiliations

School of Physical Science and Technology, Southwest University, Chongqing 400715, China

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DOI: 10.7498/aps.69.20191799 Cite this Article

Ya Luo, Yun Zhang, Jin-Ling Liang, Lin-Feng Liu. First-principles study of Cu:Fe:Mg:LiNbO₃ crystals [J]. Acta Physica Sinica, 2020, 69(5): 054205-1 Copy Citation Text

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Fig. 1. Structures of crystals: (a) LN; (b) LN1; (c) LN2; (d) LN3; (e) LN4; (f) LN5.

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Fig. 2. Total energy of geometry optimization in LN crystal.

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Fig. 3. Band structures of LN and different doped LN crystals: (a) LN; (b) LN1; (c) LN2; (d) LN3; (e) LN4; (f) LN5.

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Fig. 4. partial densities of states near the forbidden band: (a) LN; (b) LN1; (c) LN2; (d) LN3; (e) LN4; (f) LN5.

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Fig. 5. Absorption of LN and different doped LN crystals.

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Atom	Oxidation state	X/nm	Y/nm	Z/nm
Li	1	0	0	0.2802
Nb	5	0	0	0
O	–2	0.0477	0.3435	0.0633

Table 1. Coordinates of atoms within LN crystal.

符号	LN1	LN2	LN3	LN4	LN5
晶体名称	Cu:LN	Fe:LN	Cu:Fe:LN	Cu:Fe:Mg:LN	Cu:Fe:Mg(E):LN
占位及电荷补偿	${ {\rm{Cu} }_{\rm{Li} }^+}\text-{\rm{V} }_{\rm{Li} }^-$	${ {\rm{Fe} }_{\rm{Li} }^{2+} }\text-{2\rm{V} }_{\rm{Li} }^-$	$ { {\rm{Fe} }_{\rm{Li} }^{2+} }\text-{\rm{Cu} }_{\rm{Li} }^+ \text-{3\rm{V} }_{\rm{Li} }^-$	$ { {\rm{Mg} }_{\rm{Li} }^{+}\text-{\rm{Fe} }_{\rm{Li} }^{2+} }\text-{\rm{Cu} }_{\rm{Li} }^+ \text-{4\rm{V} }_{\rm{Li} }^-$	$ { {\rm{3Mg} }_{\rm{Li} }^{+} }\text-{\rm{Mg} }_{\rm{Nb} }^{3-}\text-{\rm{Fe} }_{\rm{Nb} }^{2-} \text-{2\rm{Cu} }_{\rm{Li} }^+$