First-Principles Study of Thin-Film Properties of Transition-Metal Oxide SrTcO₃

Abstract:

The structural and electronic properties of fully-relaxed thin-film SrTcO3 are investigated using first-principles method. In contrast to the insulating property of the bulk SrTcO3, the thin-film SrTcO3 with a thickness of 8.06 Å is found to be nearly metallic with a very small band gap of 0.17 eV. Its band structure meets the demands of being thermoelectric material. Moreover, thin-film SrTcO3 is found to retain its bulk high magnetic ordering temperature(TN) property, which suggests that it is applicable in high ambient temperatures. Comparison of the electronic/magnetic property of thin-film and bulk SrTcO3 is performed to explore the origins of their different electrical properties.

• Periodical: Advanced Materials Research (Volume 763)
• Pages: 17-22
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.763.17
• Online since: September 2013
• Authors: Zeng Hua Cai, Ling Zhang, Jing Huang, Chun Lan Ma
• Keywords: Electronic Structure, GGA+U Method, Perovskite, Thin-Film SrTcO₃

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DOI: 10.1103/physrev.160.451