<trans-title>First Principles Study of Electronic Structure and Optical Properties of ZnNb<sub>2</sub>O<sub>6</sub> with Vacancy Defects</trans-title>

Table 1. Total energies and formation energies of ZnNb₂O₆ with different element vacancies
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Table 1. Total energies and formation energies of ZnNb₂O₆ with different element vacancies
Position E_perfect/eV E_defect/eV E_M,f/eV
-127970.114 - -
Zn - -125926.649 7.74
Nb - -126299.525 24.23
O1 - -127526.322 11.17
O2 - -127527.205 10.29
O3 - -127524.412 13.08
O4 - -127525.333 12.16

Table 2. Lattice parameter of niobate materials system

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Table 2. Lattice parameter of niobate materials system

Model	a/nm	b/nm	c/nm	α	β	γ	V/nm³	(ΔV/V)/%	E_g/eV
ZnNb₂O₆(Theoretical)^[14]	1.421	0.573	0.504	90	90	90	0.410	-	3.53^[14]3.68^[21]
ZnNb₂O₆(This work)	1.433	0.583	0.506	90.000	90.000	90.000	0.423	3.18%	3.51
V_Zn	1.436	0.584	0.506	90.000	89.916	90.000	0.424	0.287%	3.50
V_Nb	1.441	0.584	0.508	90.383	89.985	90.082	0.427	0.990%	2.98
V_O	1.434	0.583	0.507	90.091	89.912	89.988	0.424	0.139%	1.35

Table 3. Bond population calculation value of niobate materials system

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Table 3. Bond population calculation value of niobate materials system

Model	Bond	Populationmin(max)/nm	Length min(max)/nm
ZnNb₂O₆	O-Zn	0.15(0.29)	0.207(0.222)
	O-Nb	0.21(0.79)	0.182(0.234)
	O-O	-0.05(0.00)	0.263(0.293)
V_Zn	O-Zn	0.14(0.35)	0.199(0.225)
	O-Nb	0.15(0.87)	0.176(0.239)
	O-O	-0.06(0.00)	0.256(0.298)
V_Nb	O-Zn	-0.05(0.45)	0.193(0.277)
	O-Nb	0.03(0.81)	0.179(0.247)
	O-O	-0.06(0.31)	0.136(0.300)
V_O	O-Zn	0.05(0.33)	0.204(0.245)
	O-Nb	0.15(0.88)	0.177(0.240)
	O-O	-0.07(0.00)	0.261(0.300)

Table 4. Atomic population of niobate materials system

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Table 4. Atomic population of niobate materials system

Model	Species	s	p	d	Total	Charge/eV
ZnNb₂O₆	Zn	0.11	0.62	9.98	10.72	1.28
	Nb	2.35	6.31	2.92	11.58	1.42
	O	1.84-1.86	4.80-4.86	-	6.67-6.70	-0.70 - -0.67
V_Zn	Zn	0.08-0.15	0.62-0.64	9.95-9.98	10.68-10.74	1.26-1.32
	Nb	2.32-2.35	6.30-6.31	2.91-2.94	11.55-11.57	1.43-1.45
	O	1.84-1.87	4.71-4.86	-	6.58-6.71	-0.71 - -0.58
V_Nb	Zn	0.10-0.25	0.59-0.63	9.97-9.98	10.70-10.83	1.17-1.30
	Nb	2.27-2.35	6.29-6.35	2.91-2.95	11.50-11.61	1.39-1.50
	O	1.84-1.89	4.40-4.88	-	6.41-6.73	-0.73 - -0.41
V_O	Zn	0.07-0.55	0.61-0.69	9.98	10.71-11.15	0.85-1.33
	Nb	2.34-2.48	6.28-6.49	2.91-3.02	11.54-11.99	1.01-1.46
	O	1.84-1.87	4.73-4.87	-	6.66-6.71	-0.71 - -0.64

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Yuxing YAN, Fan WANG, Juexuan ZHANG, Fushao LI. First Principles Study of Electronic Structure and Optical Properties of ZnNb₂O₆ with Vacancy Defects[J]. Journal of Inorganic Materials, 2021, 36(3): 269

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