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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Electronic structure and thermal properties of doped CaMnO_3 systems
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Electronic structure and thermal properties of doped CaMnO_3 systems

机译：掺杂CaMnO_3系统的电子结构和热性能。

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摘要

The electronic and thermal properties of hole (Na) and electron (Ga) doped CaMnO_3 systems are investigated based on the first principle density functional theory calculations using plane wave basis and pseudo-potential method. A semiconductor-to-conductor transition and a distorted band structure are found for the doped systems; enhanced density of states near Fermi level is observed. The phonon transfer speed and the phonon mean free path are lowered; meanwhile, the phonon specific heat is heightened in comparison with that of the undoped CaMnO_3 system, resulting in enhanced phonon thermal conduction. The calculation results indicate that the doped systems should have improved thermoelectric performance.
机译：基于第一原理密度泛函理论，利用平面波法和伪电位法研究了空穴（Na）和电子（Ga）掺杂的CaMnO_3体系的电子和热学性质。对于掺杂系统，发现了半导体到导体的跃迁和扭曲的能带结构。观察到费米能级附近的状态密度增加。声子传递速度和声子平均自由程降低;同时，与未掺杂的CaMnO_3体系相比，声子比热增加，从而提高了声子的导热性。计算结果表明，掺杂系统应具有改善的热电性能。

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