First-principles study of the Li2TiGeO5 ferroelastic phase transition

Basta M.; Sieradzki A.

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First-principles study of the Li2TiGeO5 ferroelastic phase transition

机译：Li2TiGeO5铁弹性相变的第一性原理研究

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The electronic structures of ferroelastic lithium titanium germanate are investigated by first-principles method. The structure changes caused by the phase transition are discussed. It is shown that the orthorhombic structure is more stable than the tetragonal structure. The remarkable ferroelastic property largely originates from the Ge-O hybridization, which is enhanced by the Ti-O hybridization. The effective density and potential shows the changes of atoms bonding accompanying the ferroelastic phase transition.

机译：用第一性原理研究了铁弹性锗酸锂钛的电子结构。讨论了由相变引起的结构变化。结果表明，正交结构比四方结构更稳定。显着的铁弹性性质主要源自Ge-O杂化，而Ti-O杂化增强了Ge-O杂化。有效密度和电势显示了伴随铁弹性相变的原子键的变化。

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《Phase Transitions》 |2010年第4期|共9页
作者
Basta M.; Sieradzki A.;
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正文语种 eng
中图分类物理学;
关键词
Electronic band structure; Ferroelastic; First-principles calculations; Phase transition;

机译：电子能带结构;铁弹性;第一性原理计算;相变;

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专利

1. First-principles study of the Li2TiGeO5 ferroelastic phase transition [J] . Basta M., Sieradzki A. Phase Transitions . 2010,第4期

机译：Li2TiGeO5铁弹性相变的第一性原理研究
2. First-principles study of the ferroelastic phase transition in CaCl2 - art. no. 134104 [J] . Valgoma JA., Perez-Mato JM., Garcia A., Physical Review, B. Condensed Matter . 2002,第13期

机译：CaCl2中铁弹性相变的第一性原理研究-艺术没有。 134104
3. FERROELASTIC-SUPERIONIC PHASE TRANSITION IN (NH_4)_3H(SO_4)_2 SINGLE CRYSTALS: FT NIR RAMAN, DSC AND FERROELASTIC DOMAIN STUDIES [J] . MARIA POLOMSKA, TOMASZ PAWLOWSKI, LUDWIK SZCZESNIAK Ferroelectrics: Letters Section . 2002,第1期

机译：（NH_4）_3H（SO_4）_2单晶中的铁弹性-超离子相变：FT近红外拉曼光谱，DSC和铁弹性域研究
4. Slowness surfaces study of the ferroelastic phase transition of LiCsSO4 crystal [C] . Zhou Guo-xiang, Guo Mei-ling, Bai Xue, Symposium on Piezoelectricity, Acoustic Waves and Device Applications . 2015

机译：LiCsSO4晶体铁弹性相变的慢度表面研究
5. High-pressure Raman scattering studies of magnon-phonon interactions and ferroelastic phase transitions. [D] . Rosenblum, Steven S. 1997

机译：磁振子-声子相互作用和铁弹性相变的高压拉曼散射研究。
6. Phase transitions mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study [O] . Changzeng Fan, Jian Li, Limin Wang -1

机译：新型硼相在高压下的相变力学性能和电子结构：第一性原理研究
7. First-principles study of the ferroelastic phase transition in CaCl_2 [O] . Valgoma, J. A., Perez-Mato, J. M., Garcia, Alberto, 2001

机译：CaCl_2中铁弹相变的第一性原理研究
8. Uniaxial Stress Studies of Ferroelectric and Ferroelastic Phase Transitions [R] . Billesbach, D. P., Ullman, F. G. 1992

机译：铁电和铁弹相变的单轴应力研究

First-principles study of the Li2TiGeO5 ferroelastic phase transition

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