原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2015年
4期
669-674
,共6页
周朝彪%冉扬强%吴刚%付文羽%郑兴荣
週朝彪%冉颺彊%吳剛%付文羽%鄭興榮
주조표%염양강%오강%부문우%정흥영
第一性原理%BiNbO4%电子结构%光学性质
第一性原理%BiNbO4%電子結構%光學性質
제일성원리%BiNbO4%전자결구%광학성질
First-principles%BiNbO4%Electronic structure%Optical properties
此文用密度泛函理论的平面波赝势方法研究BiNbO4的电子结构和光学性质．获得了BiNbO4是一种禁带宽度为2．74 eV的直接带隙半导体，价带顶主要是由O－2p态与Bi－6s态杂化而成，而导带底主要是由Nb－4 d态构成等有益结果；还分析得出介电函数、复折射率、能量损失等光学性质与电子态密度、能带结构存在内在的联系．
此文用密度汎函理論的平麵波贗勢方法研究BiNbO4的電子結構和光學性質．穫得瞭BiNbO4是一種禁帶寬度為2．74 eV的直接帶隙半導體，價帶頂主要是由O－2p態與Bi－6s態雜化而成，而導帶底主要是由Nb－4 d態構成等有益結果；還分析得齣介電函數、複摺射率、能量損失等光學性質與電子態密度、能帶結構存在內在的聯繫．
차문용밀도범함이론적평면파안세방법연구BiNbO4적전자결구화광학성질．획득료BiNbO4시일충금대관도위2．74 eV적직접대극반도체，개대정주요시유O－2p태여Bi－6s태잡화이성，이도대저주요시유Nb－4 d태구성등유익결과；환분석득출개전함수、복절사솔、능량손실등광학성질여전자태밀도、능대결구존재내재적련계．
The electronic structures and optical properties of BiNbO4 have been studied by using the plane wave pseudo-potential method based on density function theory.The investigations show that BiNbO4 is a semiconduc-tor with a direct band gap of 2.74 eV;the top of valence band is mainly carried out by O-2p states and Bi-6s states;while the bottom of conduction band is mainly made up by Nb-4d states.The analysis also reveal the re-lation of the optical properties of BiNbO4 , such as the dielectric function, refractive index and energy-loss coef-ficient, with its density of states and band structure.
