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First-Principles Study of Electronic Structure of Orthorhombic SrHfO3 under Pressure
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First-Principles Study of Electronic Structure of Orthorhombic SrHfO3 under Pressure
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National Natural Science Foundation of China (61376091); Natural Science Foundation of Shaanxi Province (2012JM6012); Fundamental Research Funds for the Central Universities (3102014JCQ01033); the “111” Project (B08040)

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    摘要:

    采用第一性原理研究了壓力對正交相SrHfO3電子結(jié)構(gòu)的影響。正交相SrHfO3在零壓力時(shí)的結(jié)構(gòu)參數(shù)與已有的實(shí)驗(yàn)值和理論計(jì)算值一致。當(dāng)施加的壓力小于20 GPa時(shí)，正交相SrHfO3 的最小間接帶隙在Z-Γ之間。當(dāng)施加的壓力大于20 GPa時(shí)，正交相SrHfO3的最小間接帶隙在S-Γ之間。隨著壓力的增加，正交相SrHfO3的態(tài)密度向低能量方向移動(dòng)。電荷密度分析表明，Hf-O之間主要以共價(jià)鍵結(jié)合，Sr-O之間主要以離子鍵結(jié)合。隨著壓力的增加，Hf-O共價(jià)鍵和Sr-O離子鍵增強(qiáng), 而Sr-HfO3之間的離子交互作用減弱

    Abstract:

    First-principles calculations were performed to investigate electronic structure of orthorhombic SrHfO3 under pressure. The optimized lattice parameters of the orthorhombic SrHfO3 at zero pressure are in very good agreement with the available experimental and calculational values. The pressure dependence of band structure, density of states (DOS) and charge densities of orthorhombic SrHfO3 was obtained. When pressure is low (<20 GPa) the minimum indirect band gap of the orthorhombic SrHfO3 is Z-Γ while it is changed to be S-Γ when pressure is high (≥20 GPa). With the increase of pressure, the DOS of orthorhombic SrHfO3 shifts to the lower energy. Charge densities imply that bonding between Hf and O is mainly a covalent bonding and the bonding between Sr and O is mainly an ionic bonding. With the increasing of pressure, the covalent bonding (Hf-O) and the ionic bonding (Sr-O) are enhanced, whereas the ionic interactions (Sr-HfO3) are weakened

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馮麗萍,賈瑞濤,劉正堂. First-Principles Study of Electronic Structure of Orthorhombic SrHfO3 under Pressure[J].稀有金屬材料與工程,2014,43(11):2619~2622.[Feng Liping, Jia Ruitao, Liu Zhengtang. First-Principles Study of Electronic Structure of Orthorhombic SrHfO3 under Pressure[J]. Rare Metal Materials and Engineering,2014,43(11):2619~2622.]
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  • 收稿日期:2013-11-25
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  • 在線發(fā)布日期: 2015-04-07
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