Electronic Structure Calculations for Cr 1 - x Al x CNF Project # 1845 - 09 Principal

Intermetallic compounds containing transition metals and sp elements often form a gap at the Fermi energy due to hybridization. This gap can be exploited for applications, making these compounds the subject of intense study. For example, intermetallic semiconductors are attractive for use in thermoelectric devices due to their typically small gaps and large Seebeck coefficients (ex. ZrNiSn) [1]. In magnetic compounds, the gap is asymmetric with regard to spin; if a full gap occurs at the Fermi energy for one spin but not for the other, the result is a half metal (ex. Co2MnAl) [2]. Half-metals are important for spintronics applications such as spin transistors and non-volatile logic.