Mechanism for the metal-conducting behavior of a single crystal

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• 作者：Xianyue Han ; Zhongyuan Liu ; Dongli Yu ; Shengwei Xin ; Julong He ; Bo Xu ; Yongjun Tian
• 关键词：A. Single crystal ; D. Electronic transport ; D. E-phonon scattering ; E. First-principles calculations
• 刊名：Solid State Communications
• 出版年：2010
• 出版时间：August 2010
• 年：2010
• 卷：150
• 期：29-30
• 页码：1317-1320
• 全文大小：698 K

文摘

The temperature-dependent resistivity of a pure CaB₄ single crystal has been observed to demonstrate metal-conducting behavior. The normal Hall-coefficient measurement is indicative of the electrons as the conducting carriers with a room-temperature density of 4.7×10²¹ cm⁻³. The observed metal-conducting behavior can be understood using a simple model, in which the Ca ions are treated as independent Einstein harmonic oscillators embedded in a Debye rigid boron network. The ab initio calculations of band structure and density of states corroborate the experimentally observed metal-conducting behavior of CaB₄, showing that it originates mainly from the p orbital of B atom and the hybridized d orbital of Ca atom.