First-principles calculations of zone-center phonons in CsB3O5: Comparison with experiment

Wang H; Zhu J; Wang YF; Cao XW; Feng M; Lan GX

首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations of zone-center phonons in CsB3O5: Comparison with experiment

【24h】

First-principles calculations of zone-center phonons in CsB3O5: Comparison with experiment

机译：CsB3O5区域中心声子的第一性原理计算：与实验的比较

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Cesium triborate (CsB3O5) crystal is an excellent nonlinear optical material with many advantages. As one part of understanding the properties of CsB3O5, the vibrational frequencies at the Brillouin zone center are calculated using a plane-wave pesudopotential method within the framework of the local density approximation. The complete 27A+26B(1)+26B(2)+26B(3) vibrational modes are assigned, graphically visualized and classified according to the vibrations of tetrahedral BO4 and (B3O6)(3-) ring. Comparisons with previous experimental reports are discussed in detail.

机译：三硼酸铯（CsB3O5）晶体是一种出色的非线性光学材料，具有许多优点。为了了解CsB3O5的特性，在局部密度近似的框架内，使用平面波拟势法计算了布里渊区中心的振动频率。根据四面体BO4和（B3O6）（3-）环的振动，分配了完整的27A + 26B（1）+ 26B（2）+ 26B（3）振动模式，以图形方式进行了可视化和分类。与以前的实验报告进行比较的详细讨论。

著录项

来源
《Physica, B. Condensed Matter》 |2008年第24期|共7页
作者
Wang H; Zhu J; Wang YF; Cao XW; Feng M; Lan GX;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
DFT; CsB3O5; Vibrational spectra;

机译：DFT;CsB3O5;振动光谱;

相似文献

外文文献
中文文献
专利

1. First-principles calculations of zone-center phonons in CsB3O5: Comparison with experiment [J] . Wang H, Zhu J, Wang YF, Physica, B. Condensed Matter . 2008,第23a24期

机译：CsB3O5区域中心声子的第一性原理计算：与实验的比较
2. Soft-phonon feature, site defects, and a frustrated phase transition in Ni_(50)Ti_(47)Fe_3: Experiments and first-principles calculations [J] . M. E. Manley, M. Asta, J. C. Lashley, Physical review. B, Condensed Matter And Materials Physics . 2008,第2期

机译：Ni_（50）Ti_（47）Fe_3中的软声子特征，位点缺陷和受挫的相变：实验和第一性原理计算
3. Phonon dispersion relations, phase transitions, and thermodynamic properties of ZrSiO_4: Inelastic neutron scattering experiments, shell model, and first-principles calculations [J] . S. L. Chaplot, L. Pintschovius, N. Choudhury, Physical review. B, Condensed Matter And Materials Physics . 2006,第9期

机译：ZrSiO_4的声子色散关系，相变和热力学性质：非弹性中子散射实验，壳模型和第一性原理计算
4. A Study on Phonon-Mediated Thermal Transport and Lattice Thermal Conductivity Prediction Using First-Principles Calculations [C] . Aung Phone Maung, Chung-Hao Hsu International Conference on Composite Materials and Materials Engineering . 2020

机译：使用初始原理计算的声子介导的热传输和晶格导热率预测研究
5. Predicting Phonon Transport in Two-dimensional Materials Using First-principles Calculations and the Boltzmann Transport Equation [D] . Taheri, Armin . 2020

机译：使用第一原理计算和Boltzmann传输方程预测二维材料中的声子传输
6. Cu-Doped ZnO Electronic Structure and Optical Properties Studied by First-Principles Calculations and Experiments [O] . Zhanhong Ma, Fengzhang Ren, Xiaoli Ming, 2019

机译：用第一性原理计算和实验研究掺铜的ZnO的电子结构和光学性质
7. First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments [O] . Tapta Kanchan Roy, Rahul Sharma, R. Benny Gerber 2016

机译：肽光谱的第一原理anharmonic量子计算：VSCF计算和与实验的比较

First-principles calculations of zone-center phonons in CsB3O5: Comparison with experiment

摘要

著录项

相似文献

相关主题

期刊订阅