✦ LIBER ✦

Phase transition in PbTiO3 under pressure studied by the first-principles method

✍ Scribed by Liu Yong; Ni Li-Hong; Xu Gang; Song Chen-Lu; Han Gao-Rong; Zheng Yao

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 458 KB
Volume: 403
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2008.06.027

No coin nor oath required. For personal study only.

✦ Synopsis

The pressure-induced tetragonal-to-cubic phase transition of PbTiO 3 is investigated in the pressure range of À5 to 35 GPa using the density-functional theory with the local density approximation. The spontaneous polarization and spontaneous strain, calculated as the order parameters, are found to decrease abruptly at 32 GPa, while the volume of the unit cell to decrease continuously, displaying a non-purely first-order character consistent with the experimental results. The structural explanation for the crossover in the order of the phase transition in PbTiO 3 (from first to second order) is generally discussed in terms of the bonding structure.

📜 SIMILAR VOLUMES

First-principles study of pressure-induc

First-principles study of pressure-induced phase transition in silicon carbide

✍ Yu-Ping Lu; Duan-Wei He; Jun Zhu; Xiang-Dong Yang 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 405 KB

Pressure and Temperature Dependence of t

Pressure and Temperature Dependence of the Ferroelectric–Paraelectric Phase Transition in PbTiO3

✍ A. Sani; M. Hanfland; D. Levy 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 199 KB

Synchrotron X-ray powder diffraction patterns were collected at the European Synchrotron Radiation Facility (ESRF, Grenoble, France) on powder samples of PbTiO 3 (tetragonal, Z ¼ 1 P4mm a ¼ 3:9036ð1Þ ( A and c ¼ 4:1440ð2Þ ( A at room conditions) applying external pressure using a diamond anvil cell.

First-principles study of the high press

First-principles study of the high pressure phase transition and lattice dynamics of cerium

✍ Cui-E Hu; Zhao-Yi Zeng; Lin Zhang; Xiang-Rong Chen; Ling-Cang Cai 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 439 KB

We present a first-principles study of the phase transition and lattice dynamics of Ce within the framework of the density functional theory using the GGA +U method. Our calculated results denote that under pressure the transition path is a-Ce (fcc)-a 00 -Ce (monoclinic, with two atoms per unit cell

First-Principles Studies on Novel Polar

First-Principles Studies on Novel Polar Oxide ZnSnO3; Pressure-Induced Phase Transition and Electric Properties

✍ Masanobu Nakayama; Masayuki Nogami; Masashi Yoshida; Tetsuhiro Katsumata; Yoshiy 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 115 KB

Fermi surface of CeIn3 under pressure st

Fermi surface of CeIn3 under pressure studied by the LDA+U method

✍ M.-T. Suzuki; H. Harima 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 218 KB

A first-principles study on phase transi

A first-principles study on phase transition induced by charge ordering of in spinel

✍ Masanobu Nakayama; Masayuki Nogami 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 373 KB

A first-order transition at 290 K in LiMn 2 O 4 with a cubic spinel-type structure is known to degrade the electrochemical performance of the positive electrode of rechargeable lithium-ion batteries. Using firstprinciples density functional theory (DFT), we confirm that the phase transition is induc