双钙钛矿Zn2FeTaO6电子结构和自发电极化的第一性原理研究.pdf

Applied Physics 应用物理, 2016, 6(3), 23-29 Published Online March 2016 in Hans. /journal/app /10.12677/app.2016.63004 First-Principle Study of the Electronic Structure and Spontaneous Electric Polarization in Double Perovskite Zn2FeTaO6 Shichen Liu*, Tianyi Cai, Sheng Ju College of Physics, Optoelectronics and Energy, Soochow University, Suzhou Jiangsu Received: Mar. 10th, 2016; accepted: Mar. 26th, 2016; published: Mar. 29th, 2016 Copyright ? 2016 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract Based on density-functional theory, we have studied the crystal structure, electronic structure, 2+ 3+ and ferroelectric properties of double perovskite Zn2FeTaO6. It was revealed that Zn , Fe , and 5+ Ta ions in Zn2FeTaO6 displaced away from the center of their oxygen octahedrons. With born ef- fective charge from linear response theory, a large spontaneous electric polarization of 79.6 μC/cm2 was found. Further calculations based hybrid functional show a band gap of around 2.6 eV, which is similar to BiFeO3 and shows its potential application in ferroelectric photovoltaics. Keywords First Principles, Zn2FeTaO6, Multiferroics, Ferroelectric Photovoltaics 双钙钛矿Zn2FeTaO6电子结构和自发电极化的 第一性原理研究 刘仕晨*，蔡田怡，雎 胜 苏州大学物理与光电?能源学部，江苏 苏州 *通讯作者。 文章引用: 刘仕晨,