Author:
Wang Peng,Shen Haolei,Xia Kui,Zong Wenjun,Tan Rongri
Abstract
Abstract
The traditional BaTiO3/PbTiO3 ferroelectric material has excellent performance and is widely used, but the Pb in the material has polluted the environment. Studies have found that other ferroelectric materials can also have good performance after doping and improvement. The problem is that the development is too slow. If a reasonable explanation can be given for the changes from the original structure, the research and development process will be accelerated. In this paper, we investigated the ferroelectric properties at the orthogonal-crystal KNbO3 using first-principles calculations coupled with a phenomenological theory model. By replacing the K atoms with Na, studying the stability, polarization, energy band, and density of states after replacement doping, explaining the internal mechanism of its generation, and providing theoretical support for the research and development of new materials.
Subject
General Physics and Astronomy
Cited by
1 articles.
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