顺电相KTa0.5Nb0.5O3晶体表面性质的第一性原理研究
Properties of Paraelectric Phase KTa0.5Nb0.5O3 Surface Researched by First-Principles

作者: 孙洪国 * , 杨小牛 :中国科学院长春应用化学研究所高分子复合材料工程实验室;

关键词: 第一性原理钽铌酸钾表面能带态密度First-Principles KTN Surface Band Structure Density of States

摘要: 运用基于密度泛函理论第一性原理的局域密度近似法对具有铁电压电性能的钽铌酸钾KTa0.5Nb0.5O3晶体(100)表面进行几何结构优化,并进一步计算能带和态密度。计算得到的不同晶向表面介电函数,其它光学性质常数如反射率、折射率、传导率和能量损失函数等都可由介电函数通过计算得到。将计算结果与对应体块材料相应参数进行比较分析。结果显示表面的各种性能与体块材料存在本质的不同,与理论预期一致。

Abstract: Potassium tantalite niobate, KTa0.5Nb0.5O3 (KTN) has paraelectric and ferroelectric properties. The properties of crystal surfaces are studied with first-principles based on the Density Functional Theory (DFT). Geometrical struc-ture optimization, band structure, and density of states (DOS) of KTN (100) surface are calculated and analyzed. The dielectric functions of KTN (100), (110) and (111) surfaces, which can calculate all other optical properties of the mate-rial such as reflectivity, refractive index, conductivity, absorption, and energy loss function, etc. are evaluated. Compare the results with bulk, there are essential difference between interior and surface, which are according with theoretical predictions.

文章引用: 孙洪国 , 杨小牛 (2012) 顺电相KTa0.5Nb0.5O3晶体表面性质的第一性原理研究。 现代物理, 2, 88-93. doi: 10.12677/MP.2012.24015

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