First-principles study of electronic structure and magnetic properties of

✍ Scribed by Lang Sun; Guangshe Li; Wendan Cheng; Liping Li

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 613 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2010.05.019

✦ Synopsis

Electronic structures of Mg 1-x Cr x O (x = 0, 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U. Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near the Fermi surface. Using the GGA method, Mg 1-x Cr x O is calculated to be ferromagnetic at x = 0.25 and antiferromagnetic at x = 0.5 and 0.75. Alternatively, the ferromagnetic state is stable for all dopant levels when using the GGA + U method. Mg 1-x Cr x O is also half-metallic and its relevant metallic nature is calculated to be highly dependent on the spin state and the dopant levels: the DOS distributions exhibit metallic characteristics for spin-up electrons at x = 0.25, or for spin-down electrons at x = 0.5, or even for both at x = 0.75.