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Ba置换对钙钛矿型氧化物CaMnO3稳定性及电子结构的影响
Effects of Ba Substitution on Stability and Electronic Structure of Perovskite CaMnO3 Oxide
摘要点击 69  全文点击 17  投稿时间:2017-10-09  修订日期:2017-11-23
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DOI编号  
中文关键词   钙钛矿型CaMnO3,Ba置换,电子结构
英文关键词   Perovskite CaMnO3,Ba substitution,Electronic structure
基金项目   国家自然科学基金;河南省自然科学基金;广西自然科学基金
作者单位E-mail
张飞鹏 河南城建学院石家庄铁道大学 zhfp163@163.com 
张光磊 石家庄铁道大学  
秦国强 石家庄铁道大学  
李凡生 广西民族师范学院  
房慧 广西民族师范学院  
杨新宇 合肥工业大学  
张久兴 合肥工业大学  
中文摘要
    采用赝势法近似密度泛函理论的方法研究了重元素Ba置换钙钛矿型氧化物CaMnO3的稳定性及电子结构。结果表明,Ba置换引入晶格畸变,且具有各向异性。Ba置换钙钛矿型氧化物CaMnO3呈现明显的半导体特性,且其稳定性降低。Ba置换Ca位之后,钙钛矿型氧化物CaMnO3仍然呈间接带隙型能带结构,自旋向上和自旋向下的电子能带带隙宽度分别减小到0.659eV和0.655eV,且经过Ba置换之后向导体转变。Ba置换CaMnO3晶体中的电子主要在-37.5eV,-18 eV,-16 eV,-5eV~0eV,1eV附近形成能带,能级数量在-18 eV,-16 eV,-0.7 eV三个极值点依次降低。Ba置换钙钛矿型氧化物CaMnO3价带中和导带中的电子能级弥散性不同,表明它们具有不同的有效质量。Mnp,Op和Mnd电子对钙钛矿型氧化物CaMnO3费米面态密度具有较大的贡献,它们决定CaMnO3材料的导电过程。
英文摘要
    The stability and electronic structure of the heavy element Ba substituted perovskite type oxide CaMnO3 have been studied by the psudo-potential approximation density funtional theory calculation method. The results show that the lattice distortion has been induced by Ba substitution and the distortion is anisotropic. The Ba substituted perovskite type oxide CaMnO3 exhitbites semiconductor character and the stability decreases. The indirect band gap has been remained by Ba substitution for Ca site for the perovskite type oxide CaMnO3 yet, the band gaps of the spin up electrons and the spin down electrons have been slightly decreased to 0.659eV and 0.655eV, respectively. The semiconductor to conductor transition has also been found. The electrons of the Ba substituted perovskite type oxide CaMnO3 form energy bands near -37.5eV,-18 eV,-16 eV,-5eV~0eV and 1eV, and the peak values of the density of states curve decreases along with the energy regions of -18 eV,-16 eV and -0.7 eV. The dispersion characters of the bands within the valance bands and the conduction bands are much different, which indicate their diverse effective mass. The Mnp, Op and the Mnd electrons have contributtion to the density of states at the Fermi level, these electrons determine the conduction process of the titled oxide materials.

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