CAJ | 학술논문

运用基于密度泛函的第一原理方法对具有钙钛矿结构BaTiO3的热物理性能进行了计算，得到了BaTiO3的晶格常数、弹性性能和热物理性能，并对电子结构特性进行分析。计算结果表明：计算所得的晶格常数和实验值符合的很好，计算了钙钛矿结构的BaTiO3的单晶弹性常数，并利用Viogt—Reuss—Hill方法获得了多晶的体积模量、剪切模量、杨氏模量、泊松比以及弹性各向异性比。由B／G的比值可知，钙钛矿结构的BaTiO3呈脆性性质。能带结构和电子态密度的计算表明，钙钛矿结构的BaTi03是一个具有1．59eV能隙的间隙半导体。利用准谐德拜模型．计算了该化合物的热熔和热膨胀系数随温度和压强的变化关系。
운용기우밀도범함적제일원리방법대구유개태광결구BaTiO3적열물이성능진행료계산，득도료BaTiO3적정격상수、탄성성능화열물이성능，병대전자결구특성진행분석。계산결과표명：계산소득적정격상수화실험치부합적흔호，계산료개태광결구적BaTiO3적단정탄성상수，병이용Viogt—Reuss—Hill방법획득료다정적체적모량、전절모량、양씨모량、박송비이급탄성각향이성비。유B／G적비치가지，개태광결구적BaTiO3정취성성질。능대결구화전자태밀도적계산표명，개태광결구적BaTi03시일개구유1．59eV능극적간극반도체。이용준해덕배모형．계산료해화합물적열용화열팽창계수수온도화압강적변화관계。
The lattice constant, elastic constants and thermophysical properties for proverskite BaTiO3 have been investigated hy the density function theory. The calculation indicates that BaTiO3 with proverskite is brittle according to the value of B/G. The calculated band structure indicates that it is indirect semiconductor with a band gap 1.59eV. The heat specify and thermal expansion which vary with temperature and pressure are also discussed based on a qusiharmonie Debye model.