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Electronic, optical and thermoelectric properties of PrMO3 (M = Al, Ga, In) from first-principles calculations

机译：从一致原则计算的PRMO3（M = Al，Ga）的电子，光学和热电性能

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摘要

We have systematically investigated the electronic structure, optical properties, Born effective charges and the thermoelectric properties of PrMO3 (M = Al, Ga, In) compounds using first-principles density functional theory calculations. Two different density functional approaches, the full potential linearized augmented plane wave method (FP-LAPW) and the plane wave pseudo potential method were used for the present study. A direct band gap at a Gamma point of 3.8 eV, 3.07 eV and 2.9 eV is observed for PrAlO3 (PAO), PrGaO3 (PGO) and PrInO3 (PIO). The optical anisotropy of PAO and PGO is revealed from the computed optical properties such as complex dielectric function, refractive index, and absorption coefficient whereas PIO is found to be optically isotropic in the low energy range making it suitable for use in the development of ceramic scintillators. The inter-band transitions to the optical properties are analyzed with the help of calculated band structures. The Born effective charge and the static dielectric tensor of these materials have also been calculated.
机译：我们已经系统地研究使用第一原理密度泛函理论计算的化合物的电子结构，光学特性，出生有效电荷和PrMO3（M =铝，镓，铟）热电特性。两种不同的密度泛函方法，线性缀加平面波方法（FP-LAPW）的全部潜力和平面波赝势方法被用于本研究。在为3.8eV，3.07 eV和2.9 eV的的伽玛点A的直接带隙是观察PrAlO3（PAO），PrGaO3（PGO）和PrInO3（PIO）。 PAO和PGO的光学各向异性由所计算的光学性质，例如复杂的介电函数，折射率，和吸收系数而PIO透露被发现是在低能量范围内光学各向同性使其适用于在陶瓷闪烁体的开发使用。带间跃迁的光学特性进行了分析与计算的能带结构的帮助。玻恩有效电荷和这些材料的静态介电张量也被计算出来。

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  • 来源
    《RSC Advances》 |2016年第65期|共10页
  • 作者

    Sakhya Anup Pradhan; Rai D. P.; Sandeep; Dutta Alo; Thapa R. K.; Sinha T. P.;

  • 作者单位

    Bose Inst Dept Phys 93-1 Acharya Prafulla Chandra Rd Kolkata 700009 India;

    Pachhunga Univ Coll Dept Phys Aizawl 796001 Mizoram India;

    Mizoram Univ Dept Phys Aizawl 796004 Mizoram India;

    SN Bose Natl Ctr Basic Sci Dept Condensed Matter Phys &

    Mat Sci Block JD Sect 3 Kolkata 700098 India;

    Mizoram Univ Dept Phys Aizawl 796004 Mizoram India;

    Bose Inst Dept Phys 93-1 Acharya Prafulla Chandra Rd Kolkata 700009 India;

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