CAJ | 학술논문

基于第一性原理密度泛函理论，计算分析了Zr原子晶格畸变对立方BaZrO3的能带结构、能态密度、Mulliken电荷布居和光学性质方面的影响。计算结果表明，随着Zr原子Z坐标的上移，BaZrO3晶体的畸变程度越来越大，O原子的电子逐渐转移到Zr原子上，价带与导带渐渐重叠，能隙消失，介电函数也有较大改变，即Zr原子晶格畸变可以强烈影响BaZrO3的电子结构和光学性质。
기우제일성원리밀도범함이론，계산분석료Zr원자정격기변대립방BaZrO3적능대결구、능태밀도、Mulliken전하포거화광학성질방면적영향。계산결과표명，수착Zr원자Z좌표적상이，BaZrO3정체적기변정도월래월대，O원자적전자축점전이도Zr원자상，개대여도대점점중첩，능극소실，개전함수야유교대개변，즉Zr원자정격기변가이강렬영향BaZrO3적전자결구화광학성질。
We calculated effect of the electronic band structure, density of state, Mulliken Charge population and optical properties by first-principles based upon the density function theory (DFT), resulting from the lattice distortion of cubic BaZrO3. The calculation results show that, with Zr atoms moving along the fractional coordinates of Z axis, the degree of distortion of cubic BaZrO3 become more serious and the electrons of O atoms are gradually transferred to Zr atoms, which made the partial electronic energy of O increase, partial electronic energy of Zr decrease, resulting in the valence and conduction bands overlap, and band gap disappear. Or in other words, lattice distortion of Zr atom of BaZrO3 could strongly influence the electronic structure and optical properties.