CAJ | 학술논문

采用基于密度泛函理论的第一性原理研究了立方相结构钛酸钡(BaTiO3)晶体性能，分别从能量(价电荷密度、能带结构以及电子态密度图)、光学、及热力学角度开展了模拟计算。计算结果表明立方相BaTiO3属于直接带隙半导体材料，不稳定性来源于Ti和 O 原子之间的轨道杂化作用；光学计算表明，随着入射光能量的增加，反射分数呈无规则波动的形式，晶体的各向异性明显；在热力学方面，热焓和热容随温度升高而升高，自由能随温度升高而下降。
채용기우밀도범함이론적제일성원리연구료립방상결구태산패(BaTiO3)정체성능，분별종능량(개전하밀도、능대결구이급전자태밀도도)、광학、급열역학각도개전료모의계산。계산결과표명립방상BaTiO3속우직접대극반도체재료，불은정성래원우Ti화 O 원자지간적궤도잡화작용；광학계산표명，수착입사광능량적증가，반사분수정무규칙파동적형식，정체적각향이성명현；재열역학방면，열함화열용수온도승고이승고，자유능수온도승고이하강。
We investigated the energy characteristics,optical characteristics and thermodynamics factors which influences the material performance of the cubic barium titanate crystal phase structure using the first principle density functional method.The calculation results demonstrate that the cubic phase BaTiO3 is direct semicon-ductor and the instability derived from the orbital interaction between Ti and O atoms.With the increase of en-ergy,reflex points in the form of random fluctuation and the anisotropy of crystal clear.Enthalpy and heat ca-pacity varies with temperature rise,while free energy fall.