Electronic Structure, Plane Acoustic Velocity and Refractive Property of LiNbO3 and LiTaO3

doi:10.15541/jim20150338

Abstract

Abstract:

Lattice parameters, electronic structures and elastic constants of lithium niobate and lithium tantalate were calculated with the plane wave pseudopotential method based on the first-principles density functional theory. The results show that calculated lattice parameters and elastic constants are in consistent with the corresponding experimental values. It was found that the bottom of the valence band and the top of the conductive band are mainly determined by electron orbits of O-2p and Nb-4d (Ta-5d). The chemical bonds theory indicate that Li, Nb (Ta) and O atoms have two types of bonds, and the Mulliken population analysis exhibits that there are two corresponding bond populations. The Nb-O (Ta-O) covalence is stronger than that of Li-O, and band length shorter than that of Li-O. Moreover, the planar acoustic velocities, studied by Christoffel equation, shows that the three-dimensional images of the planar acoustic wave consisting of a longitudinal wave and two transverse waves, indicating the anisotropic feature. The velocity of the longitudinal wave is larger than those of the two transverse waves. In xz and yz planes, not only the plane projections of the planar acoustic waves show the stronger anisotropy than those in xy plane which have a six-fold symmetry, but also the velocities of the two transverse waves are equal in [001] and directions. The calculated static dielectric constants and optical permittivity indicate the refractive index of LiNbO₃is stronger than that of LiTaO₃.

Key words: first-principles, electronic structure, elastic constants, planar acoustic velocity

CLC Number:

O735

SHAO Dong-Yuan, CHENG Nan-Pu, CHEN Jing-Jing, LI Xiao, CHEN Zhi-Qian, LI Chun-Mei, HUI Qun. Electronic Structure, Plane Acoustic Velocity and Refractive Property of LiNbO₃and LiTaO₃[J]. Journal of Inorganic Materials, 2016, 31(2): 171-179.

Figures/Tables 13

References 35

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Material	Method	(a=b)/nm	c/nm	ρ/(g·cm^-3)	V/nm³
LiNbO₃	Exp	0.51483	1.3863		0.131821^[24]
	LDA	0.52332	1.4131	4.395	0.33514
	GGA	0.52447	1.4222	4.251	0.33999
	PBEsol	0.51531	1.3837	4.630	0.31821^[7]
LiTaO₃	Exp	0.5147	1.3766		0.31585^[24]
	GGA	0.5104	1.3546	7.434	0.32610
	LDA	5.050	13.386	7.433	0.29578
	LDA	5.129	13.938	7.400	0.31763^[7]

Material	Method	(a=b)/nm	c/nm	ρ/(g·cm^-3)	V/nm³
LiNbO₃	Exp	0.51483	1.3863		0.131821^[24]
	LDA	0.52332	1.4131	4.395	0.33514
	GGA	0.52447	1.4222	4.251	0.33999
	PBEsol	0.51531	1.3837	4.630	0.31821^[7]
LiTaO₃	Exp	0.5147	1.3766		0.31585^[24]
	GGA	0.5104	1.3546	7.434	0.32610
	LDA	5.050	13.386	7.433	0.29578
	LDA	5.129	13.938	7.400	0.31763^[7]

Material	Atom	s	p	d	Total	Charge	Bond	L₁/nm	P₁	L₂/nm	P₂
LiNbO₃	Li	-0.17	0	0	-0.17	1.17	O—Nb	0.1971	0.79	0.2184	0.37
	O	1.87	4.87	0	6.75	-0.75	O—Li	0.2084	-0.06	0.2289	0.01
	Nb	0.36	0.38	3.20	3.93	1.07	O—O	0.2869
LiTaO₃	Li	0.22	0	0	-0.22	1.22	O—Ta	0.1852	0.82	0.2047	0.45
	O	1.84	4.99	0	6.83	-0.83	O—Li	0.2093	-0.08	0.2230	0.01
	Ta	0.38	0.41	2.94	3.73	1.27	O—O	0.2669

Material	Atom	s	p	d	Total	Charge	Bond	L₁/nm	P₁	L₂/nm	P₂
LiNbO₃	Li	-0.17	0	0	-0.17	1.17	O—Nb	0.1971	0.79	0.2184	0.37
	O	1.87	4.87	0	6.75	-0.75	O—Li	0.2084	-0.06	0.2289	0.01
	Nb	0.36	0.38	3.20	3.93	1.07	O—O	0.2869
LiTaO₃	Li	0.22	0	0	-0.22	1.22	O—Ta	0.1852	0.82	0.2047	0.45
	O	1.84	4.99	0	6.83	-0.83	O—Li	0.2093	-0.08	0.2230	0.01
	Ta	0.38	0.41	2.94	3.73	1.27	O—O	0.2669

Material	Method	C₁₁/GPa	C₁₂/GPa	C₁₃/GPa	C₁₄/GPa	C₃₃/GPa	C₄₄/GPa	C₆₆/GPa
LiNbO₃	LDA	191.7	61.8	71.7	4.6	205.1	57.7	64.9
	GGA	160.11	9.37	19.36	-12.04	161.77	63.50	75.37
	Other work	203.0	53.0	75.0	9	245.0	60	75^[4]
	Other work	196.9	54.8	66.4	0	225.4	58.8^[7]
LiTaO₃	GGA	193.6	44.1	58.9	21.7	292.1	39.3	74.7
	LDA	235.7	64.1	97.6	11.6	256.1	60.7	85.8
	Other work	233.3	47.0	80.0	-11.0	275.0	94.0^[4]
	Other work	235.2	63.8	87.7	0	264.1	102.1^[7]

Electronic Structure, Plane Acoustic Velocity and Refractive Property of LiNbO₃and LiTaO₃

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Materal	Method	Index	ε(0)	n	ε(∞)
LiNbO₃	GGA	11	43.6779	2.5401	6.4557
	GGA	33	30.6094	2.4925	6.2126
	LDA	11	43.6779	2.5587	6.5467
	LDA	33	30.6094	2.5408	6.4980
	Other Work^[7]	11	50.42	2.58	6.68
		33	34.16	2.57	6.58
		11	41.50	2.29	5.00
		33	26.00	2.20	4.60
LiTaO₃	GGA	11	47.0227	2.1751	4.7311
	GGA	33	31.9626	2.2199	4.8637
	LDA	11	34.1709	2.2054	4.9278
	LDA	33	34.8047	2.2236	4.9446

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