KNbO_3价电子结构和铁电性的价键电子理论计算

The Valence-electron Structure and Ferroelectricty Calculation of KNbO_3 Using a Valence Bonding Ele

摘要: 采用固体与分子经验电子理论(EET)计算典型铁电晶体铌酸钾(KNbO3,简称KN)的立方相和四方相的价键电子结构,并在此基础上计算了铌酸钾在四方铁电相的自发极化.计算结果与实验值进行了对比,验证了该经验理论处理铁电性的有效性和可行性.

Abstract: Within the empirical electron theory of solid and molecule(EET),the valence electron structures(VES) of KNbO3 are calculated in cubic phase and teteragonal phase,respectively.Based on the VES obtained,the spontaneous polarization is investigated for the ferroelectric phase,and the result was compared with experimental data.