First Principles Study on the Property of O Vacancy in LuPO4 Crystal

Jin LI; Ting-Yu LIU; Shu-An YAO; Ming-Xue FU; Xiao-Xiao LU

doi:10.15541/jim20180431

Journals >Journal of Inorganic Materials >Volume 34 >Issue 8 >Page 879 > Article

Journal of Inorganic Materials
Vol. 34, Issue 8, 879 (2019)

First Principles Study on the Property of O Vacancy in LuPO₄ Crystal

Jin LI, Ting-Yu LIU^*, Shu-An YAO, Ming-Xue FU, and Xiao-Xiao LU

Author Affiliations

College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China

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DOI: 10.15541/jim20180431 Cite this Article

Jin LI, Ting-Yu LIU, Shu-An YAO, Ming-Xue FU, Xiao-Xiao LU. First Principles Study on the Property of O Vacancy in LuPO₄ Crystal[J]. Journal of Inorganic Materials, 2019, 34(8): 879 Copy Citation Text

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Tetragonal zircon structure of LuPO4 supercell

1. Tetragonal zircon structure of LuPO₄ supercell

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Structure of an O vacancy in LuPO4 which in different charge states

2. Structure of an O vacancy in LuPO₄ which in different charge states

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3. Energy path way calculated with nudged elastic band method for oxygen vacancy with two positive charges

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4. Energy path way calculated with nudged elastic band method for oxygen vacancy with one positive charges. Peak located at ~2.4 eV

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5. Charge density distribution for pure and defective crystals

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6. Tolal density of states under different structures

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7. Partial density of states for p orbital of the O(4) atom under different structures

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8. Partial density of states for s orbital of the s(2) atom under different structures

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9. Partial density of states for p orbital of the P(2) atom under different structures

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Bond	Perfect	0(Neutral state)	+1(Charged state)	+2(Charged state)
P(1)-O(1)	0.1552	0.1557	0.1559	0.1525
P(1)-O(2)	0.1552	0.1547	0.1546	0.1518
P(1)-O(3)	0.1552	0.1557	0.1559	0.1525
P(1)-O(4)	0.1552	0.1547	0.1548	0.1625
P(1)-P(2)	0.3740	0.3948	0.3737	0.2907
P(2)-O(5)	0.1552	0.1618	0.1552	0.1520
P(2)-O(6)	0.1552	0.1606	0.1539	0.1518
P(2)-O(7)	0.1552	0.1606	0.1539	0.1518
P(2)-O(4)	0.3322	0.3497	0.3244	0.1684

Table 1. Calculated structural parameters for the neutral and charged oxygen vacancy (nm)

Jin LI, Ting-Yu LIU, Shu-An YAO, Ming-Xue FU, Xiao-Xiao LU. First Principles Study on the Property of O Vacancy in LuPO₄ Crystal[J]. Journal of Inorganic Materials, 2019, 34(8): 879

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