Electronic structure, vibrational and thermoelectric properties of AgTaO3: A first-principles study
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- 作者：K. Ganga Prasad ; kotagirigangaprasad@gmail.com ; Manish K. Niranjan ; Saket Asthana
- 关键词：Electronic structure ; Vibrarional properties ; Born effective charges ; Thermoelectric properties
- 刊名：Journal of Alloys and Compounds
- 出版年：2017
- 出版时间：5 March 2017
- 年：2017
- 卷：696
- 期：Complete
- 页码：1168-1173
- 全文大小：728 K
- 卷排序：696
文摘
Computed phonon frequencies at Γ-point and phonon dispersion curves has been reported. Transport properties explained with variation of electrons & holes and temperature. Weak ferroelectricity arises displacements of Ta and O atoms from Zi,j,τ* calculations.