Ferromagnetism in Mn Substituted Zirconia A Densityfunctional Theory Study.pdfVIP

Ferromagnetism in Mn Substituted Zirconia: A Density-functional Theory Study 1 2 3 2 2 4 Xingtao Jia , Wei Yang , Minghui Qin , Xinglai Zhang , Mingai Sun , Jianping Li 1 College of Chemistry Chemical Engineering, China University of Petroleum, Dongying, 257061, People’s Republic of China 2 College of Physics Science and Technology, China University of Petroleum, Dongying, 257061, People’s Republic of China 3 National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, People’s Republic of China 4 deparment of precision instruments, Shandong College of Information Techonology, Weifang, 261041, People’s Republic of China E-mail: yangwei_upc@ Abstract. We study the electronic structure and magnetism of 25% Mn substituted cubic Zirconia (ZrO2) with several homogeneous and heterogeneous doping profiles using density-functional theory calculations. We find that all doping profiles show half-metallic ferromagnetism (HMF), and delta-doping is most energy favorable while homogeneous doping has largest ferromagnetic stabilization energy. Using crystal field theory, we discuss the formation scheme of HMF. Finally, we speculate the potential spintronics applications for Mn doped ZrO2, especially as spin direction controllment. PACS numbers: 75.50.Pp, 75.70.Cn, 75.30.Hx 1. Introduction Silicon-based Spintronics has attracted much attention recently, especially the realization of remarkable spin injection and transport in silicon [1-5], which realizes the seamless fusion of semiconductor and spintronics technology and inspires the forthcoming of a new semiconductor-spintronics paradigm. The most intensively studied spintronics materials can classify into three types: magnet