A0.25Ba0.75TiO3的电子结构及光学性能的第一性原理研究
A0.25Ba0.75TiO3적전자결구급광학성능적제일성원리연구
Research of the First-principle of Electronic Structure, Mulliken Charge Population and Optical Properties of A0.25Ba0.75TiO3
  • 万方数据
    伊犁师范学院学报（自然科学版） 이리사범학원학보（자연과학판）
    JOURNAL OF ILI NORMAL UNIVERSITY
    2014年 4期 39-44 ,共6页

    马梅%张文蕾%蒋小康%张航%彭彩云%曹庆琪%张丽丽

    마매%장문뢰%장소강%장항%팽채운%조경기%장려려

    A0.25Ba0.75TiO3%第一性原理%电子能带结构%态密度%布局分析%光学性质 A0.25Ba0.75TiO3%第一性原理%電子能帶結構%態密度%佈跼分析%光學性質
    A0.25Ba0.75TiO3%제일성원리%전자능대결구%태밀도%포국분석%광학성질
    A0.25Ba0.75TiO3%the first-principle%electronic band structure%density of state%Mulliken Charge population%optical properties
    利用第一性原理赝势方法计算了A0.25Ba0.75TiO3（A分别为Mg、Ca、Sr）的电子能带结构、态密度、布局分析和光学性质.计算结果表明，随着Ba的同一主族元素的掺杂，A0.25Ba0.75TiO3的能带结构发生了微小的变化，带隙宽度逐渐减小，相应位置的O和Ba的电子逐渐转移到Ti和掺杂原子上，介电常数和折射率也有较大程度的变化，这使A0.25Ba0.75TiO3在制作光学元器件时扩大了使用范围.
    이용제일성원리안세방법계산료A0.25Ba0.75TiO3（A분별위Mg、Ca、Sr）적전자능대결구、태밀도、포국분석화광학성질.계산결과표명，수착Ba적동일주족원소적참잡，A0.25Ba0.75TiO3적능대결구발생료미소적변화，대극관도축점감소，상응위치적O화Ba적전자축점전이도Ti화참잡원자상，개전상수화절사솔야유교대정도적변화，저사A0.25Ba0.75TiO3재제작광학원기건시확대료사용범위.
    The use of first-principles pseudo-potential method calculated A0.25Ba0.75TiO3 (A, respectively Mg, Ca, Sr) of the electronic band structure, density of state, Mulliken Charge population and optical properties. Calculation results show that with the Ba doping same main group elements, leading to changes in the band gap, O and Ba electron gradually transferred to the Ti and doping atom, dielectric constant and refractive index with the great degree of variation, which expands the application of optical components in the production of A0.25Ba0.75TiO3.
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