人工晶体学报2011，Vol.40Issue(6)：1573-1579,7.
六钛酸钾(K2Ti6O13)晶须几何构型、能量及电子结构的第一性原理计算
First-principles Calculation of the Geometric Configuration,Energies and Electronic Structures of Potassium Hexatitanate Whisker
摘要
Abstract
The geometric configuration, energies and electronic structures of monoclinic potassium hexatitanate ( K2Ti6013) were investigated systematically by first-principle calculation method based on density functional theory. It is found that the crystal primitive cell parameters including lattice constants and atomic positions calculated here are in good agreement with the experimental data. The calculation results of formation heat and cohesive energy reveal that K2Ti6013 exhibits high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is wide-band semiconductor. Within K2Ti6013 crystal, the Ti-0 bonding interactions are stronger than that of K-O, while no apparent K-Ti bonding interactions can be observed. The structural stability of K2Ti60,3 is closely depended on covalent bond interactions between Ti (d) and O(p) orbits.关键词
钛酸钾晶须/K2Ti6O13/形成热/结合能/电子结构Key words
potassium titanate whisker/ K2Ti6O13/ enthalpy of formation/ binding energy/ electronic structure分类
矿业与冶金引用本文复制引用
华熳煜,李益民,李夏..六钛酸钾(K2Ti6O13)晶须几何构型、能量及电子结构的第一性原理计算[J].人工晶体学报,2011,40(6):1573-1579,7.基金项目
湖南省自然科学基金(08JJ3100) （08JJ3100）
湖南省科技计划项目(2010FJ4094) （2010FJ4094）
