First-principle calculations of structural, electronic and optical properties of BaTiO_3 and BaZrO_3 under hydrostatic pressure

R. Khenata; M. Sahnoun; H. Baltache; M. Rerat; A.H. Rashek; N. Illes; B. Bouhafs

首页> 外文期刊>Solid State Communications >First-principle calculations of structural, electronic and optical properties of BaTiO_3 and BaZrO_3 under hydrostatic pressure

【24h】

First-principle calculations of structural, electronic and optical properties of BaTiO_3 and BaZrO_3 under hydrostatic pressure

机译：静水压力下BaTiO_3和BaZrO_3的结构，电子和光学性质的第一性原理计算

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

A theoretical study of structural, electronic and optical properties of cubic BaTiO_3 and BaZrO_3 perovskites is presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative, band structure, density of states, pressure coefficients of energy gaps and refractive indices. The results are compared with previous calculations and experimental data.

机译：使用在WIEN2K代码中实现的全势线性增强平面波（FP-LAPW）方法，对立方BaTiO_3和BaZrO_3钙钛矿的结构，电子和光学性质进行了理论研究。在这种方法中，局部密度近似（LDA）用于交换相关（XC）电势。给出了晶格常数，体积模量，其压力导数，能带结构，状态密度，能隙的压力系数和折射率的结果。将结果与先前的计算和实验数据进行比较。

著录项

来源
《Solid State Communications》 |2005年第2期|p.120-125|共6页
作者
R. Khenata; M. Sahnoun; H. Baltache; M. Rerat; A.H. Rashek; N. Illes; B. Bouhafs;
展开▼
作者单位

Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, Algeria;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
A. Perovskites; D. Dielectric function; D. Electronic structure; D. FP-LAPW; D. Optical properties; D. Structural properties; E. LDA;

机译：A.钙钛矿;D。介电功能;D.电子结构;D． FP-LAPW;D。光学性质;D．结构特性;E． LDA;

相似文献

外文文献
中文文献
专利

1. Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations [J] . Fedorov Igor A., Fedorova Tatyana P., Zhuravlev Yuriy N. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第20期

机译：从第一性原理计算静水压力对ETN和PETN结构和电子性能的影响
2. First-principles calculations of the structural, elastic and electronic properties of MN_xC_(1-x) (M = Ti, Zr, Hf; 0 ≤ x ≤ 1) carbonitrides at ambient and elevated hydrostatic pressure [J] . V. Krasnenko, M.G. Brik Solid state sciences . 2014,第Null期

机译：常压和高静水压下MN_xC_（1-x）（M = Ti，Zr，Hf; 0≤x≤1）碳氮化物的结构，弹性和电子性能的第一性原理计算
3. First-principles study of the structural, electronic and optical properties of the cubic triangular quaternary ZnxCdyHg1-x-yTe alloys under hydrostatic pressure [J] . Kadari F., Abdiche A., Semari F., Chinese Journal of Physics . 2019,第期

机译：静压压力下立方三角形季型Znxcdyhg1-X-yte合金结构，电子和光学性能的第一原理研究
4. First-principle calculations of electronic and elastic properties of LiInTe2 chalcopyrite under different hydrostatic pressures [C] . Satish Chandra, Virendra Kumar International Conference on Microwave and Photonics . 2018

机译：不同静水压力下LiInTe 2 黄铜矿的电子和弹性性质的第一性原理计算
5. First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications. [D] . Shi, Guangsha. 2017

机译：能源应用材料的电子，光学和传输性质的第一性原理计算。
6. First-principles calculations of structural electronic magnetic and elastic properties of Mo2FeB2 under high pressure [O] . Bin Wang, Benyuan Ma, Wei Song, 2018

机译：高压下Mo2FeB2的结构电子磁和弹性性质的第一性原理计算
7. First-principles calculations of the structural, elastic and electronic properties of MNxC1-x (M=Ti, Zr, Hf; 0 [O] . Krasnenko, V., Brik, M. G. 2013

机译：结构，弹性和电子的第一性原理计算在环境温度下mNxC1-x（m = Ti，Zr，Hf; 0
8. STRUCTURE AND PROPERTIES OF GLASSES UNDER HIGH PRESSURE AS RELATED TO STRUCTURAL, OPTICAL AND ELECTRONIC PROPERTIES [R] . John D. Mackenzie 1975

机译：高压玻璃的结构和性能与结构，光学和电子性能有关

First-principle calculations of structural, electronic and optical properties of BaTiO_3 and BaZrO_3 under hydrostatic pressure

摘要

著录项

相似文献

相关主题

期刊订阅