Pressure on the Structure and Thermal Properties of PbTiO3: First-principle Study

doi:10.15541/jim20210612

Abstract

Abstract:

PbTiO₃ (PTO) is an important ferroelectric functional material, but its structure, stability, mechanical property, and thermodynamic property under pressure is still unknown, leading to restriction in applying in the field of electronic communication. Here, first-principles calculations based on density functional theory was performed to study the structure and thermal properties of pre-perovskite phase PbTiO₃ (PP-PTO), ferroelectric tetragonal phase PbTiO₃ (TP-PTO), and paraelectric cubic phase PbTiO₃ (CP-PTO) under pressure. It is found that their compressibility in descending order is PP-PTO>TP-PTO>CP-PTO. Under considered pressure, three PTO phases have not undergone a phase transition analyzed by band structure and density of states, and their band gap gradually decreases with increasing pressure. Among them, the TP-PTO changes from an indirect to a direct band gap semiconductor at 20 GPa, while the others remain a direct band gap semiconductor. Those PTO phases are mechanically stable and anisotropy from 0 to 30 GPa. Furthermore, their comprehensive mechanical properties increase and anisotropy firstly decreases and then increases with increasing pressure. Analysis based on quasi- harmonic Debye approximation theory was performed to study the influence of temperature and pressure on Debye temperature, entropy and heat capacity. The results illuminate that Debye temperature decreases with temperature increase, nevertheless, pressure has the opposite effect, which elucidates that the order of covalent bond from strong to weak is CP-PTO>TP-PTO>PP-PTO. Entropy and heat capacity of PTO increase with rising temperature, but decrease with the increase of pressure.

Key words: PbTiO₃, electronic structure, elastic mechanics, first-principles

CLC Number:

TQ174

WEN Zhiqin, HUANG Binrong, LU Taoyi, ZOU Zhengguang. Pressure on the Structure and Thermal Properties of PbTiO₃: First-principle Study[J]. Journal of Inorganic Materials, 2022, 37(7): 787-794.

Figures/Tables 12

References 43

[1]	ZHANG S, LI F. High performance ferroelectric relaxor-PbTiO₃ single crystals: status and perspective. Journal of Applied Physics, 2012, 111: 031301.
[2]	HUANG J, ZHANG X W, ZHAO C, et al. Research status of modification of lead titanate series functional ceramics and application of modified ceramics. Materials for Mechanical Engineering, 2021, 45(6): 94-98.
[3]	ZHANG S, LI F, JIANG X, et al. Advantages and challenges of relaxor-PbTiO₃ ferroelectric crystals for electroacoustic transducers-a review. Progress in Materials Science, 2015, 68: 1-66. DOI URL
[4]	KUROIWA Y, AOYAGI S, SAWADA A, et al. Structural study of perovskite-type fine particles by synchrotron radiation powder diffraction. Journal of Thermal Analysis and Calorimetry, 2002, 69(3): 933-938. DOI URL
[5]	WATTANASARN H, SEETAWAN T. Elastic properties and Debye temperature of Zn doped PbTiO₃ from first principles calculation. Integrated Ferroelectrics, 2014, 155(1): 59-65. DOI URL
[6]	PANDECH N, SARASAMAK K, LIMPIJUMNONG S. Sound velocities and elastic properties of PbTiO₃ and PbZrO₃ under pressure: first principles study. Ceramics International, 2013, 39: S277-S281.
[7]	YASEEN M, AMBREEN H, MEHMOOD R, et al. Investigation of optical and thermoelectric properties of PbTiO₃ under pressure. Physica B: Condensed Matter, 2021, 615: 412857.
[8]	REN Z, XU G, LIU Y, et al. PbTiO₃ nanofibers with edge-shared TiO₆ octahedra. Journal of the American Chemical Society, 2010, 132(16): 5572-5573. DOI URL
[9]	LIU Y, NI L H, REN Z H, et al. First-principles study of structural stability and elastic property of pre-perovskite PbTiO₃. Chinese Physics B, 2012, 21(1): 352-356.
[10]	ZHOU M J, WANG Y, JI Y, et al. First-principles lattice dynamics and thermodynamic properties of pre-perovskite PbTiO₃. Acta Materialia, 2019, 171: 146-153. DOI URL
[11]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 1996, 77(18): 3865-3868. DOI URL
[12]	PERDEW J P, RUZSINSZKY A, CSONKA G I, et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Physical Review Letters, 2008, 100(13): 136406.
[13]	LIU Y, NI L H, XU G, et al. Phase transition in PbTiO₃ under pressure studied by the first-principles method. Physica B-Condensed Matter, 2008, 403(21/22): 3863-3866. DOI URL
[14]	SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code. Journal of Physics: Condensed Matter, 2002, 14(11): 2717-2744. DOI URL
[15]	PERDEW J P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Physical Review B, 1986, 33(12): 8822-8824. DOI URL
[16]	LAASONEN K, PASQUARELLO A, CAR R, et al. Carparrinello molecular dynamics with vanderbilt ultrasoft pseudopotentials. Physical Review B, 1993, 47(16): 10142-10153. DOI URL
[17]	FISCHER T H, ALMLOF J. General methods for geometry and wave function optimization. The Journal of Physical Chemistry, 1992, 96(24): 9768-9774. DOI URL
[18]	LONG J, YANG L, WEI X. Lattice, elastic properties and Debye temperatures of ATiO₃ (A=Ba, Ca, Pb, Sr) from first-principles. Journal of Alloys and Compounds, 2013, 549: 336-340. DOI URL
[19]	ZHANG Y, SUN J, PERDEW J P, et al. Comparative first- principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA. Physical Review B, 2017, 96: 035143.
[20]	NELMES R J, KUHS W F. The crystal structure of tetragonal PbTiO₃ at room temperature and at 700 K. Solid State Communications, 1985, 54(8): 721-723. DOI URL
[21]	ALAHMED Z, FU H X. First-principles determination of chemical potentials and vacancy formation energies in PbTiO₃ and BaTiO₃. Physical Review B, 2007, 76(22): 224101.
[22]	NIU P J, YAN J L, XU C Y. First-principles study of nitrogen doping and oxygen vacancy in cubic PbTiO₃. Computational Materials Science, 2015, 98: 10-14. DOI URL
[23]	WEN Z, ZHAO Y, LI J, et al. Phase stability and thermo-physical properties of nickel-aluminum binary chemically disordered systems via first-principles study. Metals and Materials International, 2021, 27(6): 1469-1477. DOI URL
[24]	JIAO Z Y, YANG J F, ZHANG X Z, et al. Theoretical investigation of elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure. Acta Physica Sinica, 2011, 60(11): 534-541.
[25]	HOSSEINI S M, MOVLAROOY T, KOMPANY A. First-principle calculations of the cohesive energy and the electronic properties of PbTiO₃. Physica B: Condensed Matter, 2007, 391(2): 316-321. DOI URL
[26]	SHI Y J, DU Y L, CHEN G, et al. First principle study on phase stability and electronic structure of YCu. Physics Letters A, 2007, 368(6): 495-498. DOI URL
[27]	HU Q M, YANG R, XU D S, et al. Energetics and electronic structure of grain boundaries and surfaces of B- and H-doped Ni₃Al. Physical Review B, 2003, 67(22): 224203.
[28]	GUO F, ZHOU X, LI G, et al. Structural, mechanical, electronic and thermodynamic properties of cubic TiC compounds under different pressures: a first-principles study. Solid State Communications, 2020, 311: 113856.
[29]	ZAMETIN V I. Absorption edge anomalies in polar semiconductors and dielectrics at phase transitions. Physica Status Solidi (B), 1984, 124(2): 625-640. DOI URL
[30]	LEITE E R, SANTOS L P S, CARRENO N L V, et al. Photoluminescence of nanostructured PbTiO₃ processed by high- energy mechanical milling. Applied Physics Letters, 2001, 78(15): 2148-2150. DOI URL
[31]	REN Z, JING G, LIU Y, et al. Pre-perovskite nanofiber: a new direct-band gap semiconductor with green and near infrared photoluminescence. RSC Advances, 2013, 3(16): 5453-5458. DOI URL
[32]	YANG A C M. Measurements of equi-biaxial stress in adhered polyimide films by tilted beam polarized light microscopy. Materials Chemistry and Physics, 1995, 41(2): 150-153. DOI URL
[33]	DAI S, LIU W. First-principles study on the structural, mechanical and electronic properties of δ and γ phases in Inconel 718. Computational Materials Science, 2010, 49(2): 414-418. DOI URL
[34]	KALINICHEV A G, BASS J D, SUN B N, et al. Elastic properties of tetragonal PbTiO₃ single crystals by brillouin scattering. Journal of Materials Research, 1997, 12(10): 2623-2627. DOI URL
[35]	LI Z, GRIMSDITCH M, FOSTER C M, et al. Dielectric and elastic properties of ferroelectric materials at elevated temperature. Journal of Physics and Chemistry of Solids, 1996, 57(10): 1433-1438. DOI URL
[36]	HILL R. The elastic behaviour of a crystalline aggregate. Proceedings of the Physical Society. Section A, 1952, 65(5): 349-354. DOI URL
[37]	VOIGT W. Ueber die beziehung zwischen den beiden elasticitätsconstanten isotroper körper. Annalen der Physik, 1889, 274(12): 573-587. DOI URL
[38]	WANG H J, SU X P, SUN S P, et al. First-principles calculations to investigate the anisotropic elasticity and thermodynamic properties of FeAl₃ under pressure effect. Results in Physics, 2021, 26: 104361.
[39]	ZHANG R, GAO P, WANG X, et al. Pressure and temperature dependence of structural and elastic properties of FeSe superconductor by first-principles calculation. Cryogenics, 2019, 102: 28-34. DOI URL
[40]	PENG J H, TIKHONOV E. Vacancy on structures, mechanical properties and electronic properties of ternary Hf-Ta-C system: a first-principles study. Journal of Inorganic Materials, 2022, 37(1): 51-57. DOI URL
[41]	RANGANATHAN S I, OSTOJA-STARZEWSKI M. Universal elastic anisotropy index. Physical Review Letters, 2008, 101(5): 055504.
[42]	BLANCO M A, FRANCISCO E, LUAÑA V. Gibbs: isothermal- isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Computer Physics Communications, 2004, 158(1): 57-72. DOI URL
[43]	OTERO-DE-LA-ROZA A, ABBASI-PÉREZ D, LUAÑA V. Gibbs 2: a new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation. Computer Physics Communications, 2011, 182(10): 2232-2248. DOI URL

Phase	Species	Present	Cal.	Exp.
TP-PTO	a=b/nm	0.389	0.389^[18]	0.39^[20]
	c/nm	0.417	0.416^[18]	0.416^[20]
	∆H_f /eV	-13.45	-13.34^[21]
CP-PTO	a=b=c/nm	0.397	0.397^[19]	0.395^[20]
	∆H_f /eV	-13.38	-13.25^[22]
PP-PTO	a=b/nm	1.244	1.216^[10]	1.237^[8]
	c/nm	0.377	0.376^[10]	0.381^[8]
	∆H_f /eV	-5.85

Phase	Species	Present	Cal.	Exp.
TP-PTO	a=b/nm	0.389	0.389^[18]	0.39^[20]
	c/nm	0.417	0.416^[18]	0.416^[20]
	∆H_f /eV	-13.45	-13.34^[21]
CP-PTO	a=b=c/nm	0.397	0.397^[19]	0.395^[20]
	∆H_f /eV	-13.38	-13.25^[22]
PP-PTO	a=b/nm	1.244	1.216^[10]	1.237^[8]
	c/nm	0.377	0.376^[10]	0.381^[8]
	∆H_f /eV	-5.85

	TP-PTO				CP-PTO					PP-PTO
	0 GPa	10 GPa	20 GPa	30 GPa	0 GPa	10 GPa	20 GPa	30 GPa	0 GPa	10 GPa	20 GPa	30 GPa
Present /eV	1.76 ^a	1.587	1.483	1.40	1.675 ^b	1.611	1.538	1.459	2.346 ^c	2.002	1.549	1.142

	TP-PTO				CP-PTO					PP-PTO
	0 GPa	10 GPa	20 GPa	30 GPa	0 GPa	10 GPa	20 GPa	30 GPa	0 GPa	10 GPa	20 GPa	30 GPa
Present /eV	1.76 ^a	1.587	1.483	1.40	1.675 ^b	1.611	1.538	1.459	2.346 ^c	2.002	1.549	1.142

		C₁₁	C₃₃	C₄₄	C₆₆	C₁₂	C₁₃	C₁₆
TP-PTO	Present	252.9	59.1	72.6	100.7	106.1	71.1	-
	Exp.^[34]	237	60	69	144	90	70	-
	Cal.^[18]	253.9	79.8	73.3	100.9	103.8	79	-
CP-PTO	Present	279.2	-	98.2	-	118.5	-	-
	Exp.^[35]	229	-	100	-	101	-	-
	Cal.^[18]	279.9	-	98.6	-	117.9	-	-
PP-PTO	Present	86.95	209.5	50.82	42.28	25.51	49.79	2.55
	Cal.^[9]	98.8	287.8	61.4	56.8	43.2	79.8	4.9

Pressure on the Structure and Thermal Properties of PbTiO₃: First-principle Study

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Figures/Tables 12

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	p/GPa	B/GPa	G/GPa	E/GPa	ν	A^u
TP-PTO	0	87.76	56.91	140.38	0.23	4.1150
	10	211.16	101.92	263.39	0.29	0.1345
	20	274.35	125.99	327.81	0.30	0.0413
	30	315.08	139.28	364.19	0.31	0.1059
CP-PTO	0	172.02	90.86	231.76	0.28	0.0505
	10	217.28	106.87	275.45	0.29	0.0003
	20	257.15	120.49	312.65	0.30	0.0161
	30	299.13	133.24	348.06	0.31	0.0604
PP-PTO	0	63.19	44.09	107.32	0.22	0.7114
	10	121.88	60.96	156.75	0.29	0.5906
	20	173.96	70.31	185.89	0.32	0.4811
	30	219.12	77.26	207.40	0.34	0.5568

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