Pressure dependence of the phonon spectrum in BaTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>polytypes studied by<i>ab initio</i>calculations

Seo, Yu-Seong; Ahn, J. S.

doi:10.1103/physrevb.88.014114

Cited by 34 publications

(23 citation statements)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…No imaginary frequencies are obtained for the rhombohedral phase being stable at low temperatures. Our calculated optical modes phonon frequencies agree well with the previous theoretical [20,21] and experimental results [24][25][26]. We find that the mode which is crucial for the phase transitions in cubic, tetragonal, and orthorhombic phase are T 1u = i172, 1E = i125, and 1B 1 = i88, respectively.…”

Section: Structural and Lattice Dynamics Properties Of Batio 3 In Fousupporting

confidence: 89%

“…In addition, many first-principles calculations have investigated the phonon properties of the cubic phase of BaTiO 3 [20][21][22][23], whereas no experimental spectroscopic measurements are known. Raman scattering experiments have been performed for the tetragonal [24], orthorhombic [25], and rhombohedral phases [26].…”

Section: Introductionmentioning

confidence: 99%

“…Raman scattering experiments have been performed for the tetragonal [24], orthorhombic [25], and rhombohedral phases [26]. As regards theoretical investigations of vibrational frequencies, several studies have addressed the topic for the tetragonal [20,21,27,28], orthorhombic [20], and rhombohedral phases [20,21,[28][29][30]. Most above-mentioned studies mainly calculate the phonon frequencies of BaTiO 3 and have not given the origin of the phonon modes.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

Zhang

Zeng

Zhao

et al. 2016

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO 3 ) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO 3 and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO 3 among four phases and the thermodynamic properties of BaTiO 3 in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral → orthorhombic → tetragonal → cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient α V , heat capacity C V , Grüneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO 3 are estimated from 0 K to 200 K.

show abstract

Section: Structural and Lattice Dynamics Properties Of Batio 3 In Fousupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

Zhang

Zeng

Zhao

et al. 2016

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

show abstract

“…The branch number of T phase is eighteen: one LA, two TA, five LO and ten TO. The phonon results are used as precursors for a change in symmetry from low to high and partly as a theoretical explanation for the P-induced mode-coupling behaviors [47,48]. Unlike common materials, phonon band gaps are not found and strong interlayer interactions (hybridizations) occur in ZrO 2 owing to the intensively interaction at atomic level, partially because of the ionic intensity.…”

Section: Resultsmentioning

confidence: 98%

First-principles study of phase transition and band structure of ZrO2 under pressure

Duan

Liu

et al. 2015

Journal of Alloys and Compounds

View full text Add to dashboard Cite

“…BaTiO 3 (BTO) is a typical perovskite oxide with a band gap energy of nearly 3.2 eV with an ABO 3 perovskite cubic structure and has been studied using several theoretical and experimental methods. Its study under high pressure has been reported by many authors in the last few decades using different methods such as dielectric measurements, Brillouin scattering, Raman scattering, X‐ray diffraction, and the photoacoustic technique . In a recent study, experimental results for pressure‐strained BaTiO 3 show that it first undergoes a phase transition from the tetragonal to orthorhombic/rhombohedral phase occurring above ~2.6 GPa, and then it finally goes to the cubic phase above 8.4 GPa, the phase transition being from tetragonal to cubic at room temperature reported around 2 GPa.…”

Section: Introductionmentioning

confidence: 99%

Temperature dependence on phase evolution in the BaTiO₃ polytypes studied using ab initio calculations

Oliveira

Ribeiro

Longo

et al. 2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Identifying the forces that drive a temperature-induced phase transition is always challenging in the prospect of the first-principles methods. Herein, we perform a first-principles study of the temperature effects on structural, energetic, electronic, and vibrational properties of four BaTiO 3 polymorphs using quasi-harmonic approximations. Study of the stability between these four phases, which we break into contributions arising from the vibration of the lattice, electronic structure, and volume expansion/contraction, is helpful to confirm the sequence of phase transitions as cubic ! tetragonal ! orthorhombic ! rhombohedral, as well as its transition temperatures. A general mechanism was proposed based on the combination between structural distortions at [TiO 6 ] clusters, vibrational characteristics, and electronic structure. These findings confirm the power of quasi-harmonic approximations to disclose the main fingerprints associated with both thermic and mechanical phase transitions, serving as a guide for further theoretical studies.is a typical perovskite oxide with a band gap energy of nearly 3.2 eV [1] with an ABO 3 perovskite cubic structure [2,3] and has been studied using several theoretical and experimental methods. Its study under high pressure has been reported by many authors in the last few decades using different methods such as dielectric measurements, Brillouin scattering, Raman scattering, X-ray diffraction, and the photoacoustic technique. [4][5][6][7][8] In a recent study, [9] experimental results for pressure-strained BaTiO 3 show that it first undergoes a phase transition from the tetragonal to orthorhombic/rhombohedral phase occurring above~2.6 GPa, and then it finally goes to the cubic phase above 8.4 GPa, the phase transition being from tetragonal to cubic at room temperature reported around 2 GPa.One of the most important features of BTO is related to the electrical properties such as ferroelectric, piezoelectric, and pyroelectric features. [10] This compound has a paraelectric to ferroelectric phase transition below the Curie point near 120 C. [11] The influence of temperature for phase transition is very accentuated, with several polymorphs being possible for BTO material; the crystal structure changes among from rhombohedral (R3m) to orthorhombic (Amm2) at 183 K, then to tetragonal (P4mm) at 278 K and to cubic (Pm3m) at 403 K. The cubic phase is paraelectric and the other phases are ferroelectric, exhibiting a nonzero dipole moment that depends on the temperature. There is one BTO formula unit in the unit cell in all four phases, so that phase transitions to ferroelectric phases are due to the soft mode at the C point of the cubic BTO Brillouin zone (BZ).

show abstract

Pressure dependence of the phonon spectrum in BaTiO3polytypes studied byab initiocalculations

Cited by 34 publications

References 61 publications

First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

First-principles study of phase transition and band structure of ZrO2 under pressure

Temperature dependence on phase evolution in the BaTiO₃ polytypes studied using ab initio calculations

Contact Info

Product

Resources

About

Pressure dependence of the phonon spectrum in BaTiO3polytypes studied byab initiocalculations

Cited by 34 publications

References 61 publications

First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

First-principles study of phase transition and band structure of ZrO2 under pressure

Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations

Contact Info

Product

Resources

About

Temperature dependence on phase evolution in the BaTiO₃ polytypes studied using ab initio calculations