First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI

被引：4

作者：

Ishii, Fumiyuki ^{[1
]}

Terada, Kei ^{[2
]}

Miura, Shinichi ^{[1
]}

机构：

[1] Kanazawa Univ, Fac Math & Phys, Inst Sci & Engn, Kanazawa, Ishikawa 9201192, Japan

[2] Kanazawa Univ, Fac Sci, Dept Computat Sci, Kanazawa, Ishikawa 9201192, Japan

来源：

MOLECULAR SIMULATION | 2012年 / 38卷 / 05期

关键词：

water molecule; ice; density functional theory; electric polarisation; electric dipole moment; electronic structure; 1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; PHASE-TRANSITION; PSEUDOPOTENTIALS; ACCURACY;

D O I：

10.1080/08927022.2010.536547

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using density functional calculations, spontaneous polarisation of proton-ordered ferroelectric ice XI phase is calculated for the first time. Spontaneous polarisation along the c-axis of orthorhombic Cmc2(1) structure is calculated to be 21 mu C/cm(2), which corresponds to water dipole moment 3.3 D. We have performed systematic calculation of the water dipole moment in proton-ordered ice without ambiguity.

引用

页码：369 / 372

页数：4

共 50 条

[1] Hydrogen bonding and dipole moment of water at supercritical conditions: A first-principles molecular dynamics study
Boero, M
Terakura, K
Ikeshoji, T
Liew, CC
Parrinello, M
PHYSICAL REVIEW LETTERS, 2000, 85 (15) : 3245 - 3248
[2] Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study
Niu H.
Chen G.
Zhu Y.
Wu Y.
Ye H.
International Journal of Nanomanufacturing, 2019, 15 (04): : 369 - 380
[3] Changes of structure and dipole moment of water with temperature and pressure: A first principles study
Kang, Dongdong
Dai, Jiayu
Yuan, Jianmin
JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (02):
[4] Ethanol adsorbed on ice: A first-principles study
Thierfelder, C.
Schmidt, W. G.
PHYSICAL REVIEW B, 2007, 76 (19)
[5] First-principles study of interface doping in ferroelectric junctions
Pin-Zhi Wang
Tian-Yi Cai
Sheng Ju
Yin-Zhong Wu
Scientific Reports, 6
[6] First-principles study of interface doping in ferroelectric junctions
Wang, Pin-Zhi
Cai, Tian-Yi
Ju, Sheng
Wu, Yin-Zhong
SCIENTIFIC REPORTS, 2016, 6
[7] First-principles study on the infrared spectra of ice nanotubes
Xu, Yuehua
Ke, San-Huang
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2011, 44 (02): : 350 - 355
[8] Amorphization in quenched ice VIII: A first-principles study
Umemoto, K
Wentzcovitch, RM
PHYSICAL REVIEW B, 2004, 69 (18) : 180103 - 1
[9] Interface dipole effect on thin film ferroelectric stability: First-principles and phenomenological modeling
Liu, Xiaohui
Wang, Yong
Lukashev, Pavel V.
Burton, J. D.
Tsymbal, Evgeny Y.
PHYSICAL REVIEW B, 2012, 85 (12):
[10] First-principles studies of ferroelectric oxides
Rabe, Karin M.
Ghosez, Philippe
PHYSICS OF FERROELECTRICS: A MODERN PERSPECTIVE, 2007, 105 : 117 - 174

← 1 2 3 4 5 →