Electronic Structure and Magnetic Properties of V-Monodoped and (V, Al)-Codoped 4H-SiC
- Henan Polytechnic University, Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province, School of Materials Science and Engineering (China)
- Henan Polytechnic University, School of Physics and Electronic Information Engineering (China)
- Dalian Jiaotong University, Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering (China)
Electronic structure and magnetic properties of vanadium (V)-doped 4H-SiC are researched by using the first-principle plane wave pseudopotential method based on density functional theory. Ten kinds of doping position are calculated and the most stable configuration is found. The results indicate that V-monodoped 4H-SiC favors a spin-polarized state and the magnetic moment mainly comes from the unpaired 3d electronic of V atoms. Several doping configurations studied suggest the existence of ferromagnetic coupling between V dopant. Ferromagnetic order is activated by V doping via a V{sub 0}:3d-C:2p-V{sub 7}:3d coupling chain. Hybridization occurs between p − d orbitals. The doped V atom will induce additional holes carrier into the 4H-SiC. Al itself has no contribution to the magnetic moment, whereas V- and Al-codoped 4H-SiC can induce spin polarization, which reveals that the FM stability is reduced significantly by Al codoping. The calculated electronic structure implies that the presence of Si vacancies (V{sub si}) weakens the FM state of V- and V{sub si}-codoped 4H-SiC.
- OSTI ID:
- 22774162
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 1 Vol. 31; ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
Similar Records
Synergistic effect of V/N codoping by ion implantation on the electronic and optical properties of TiO{sub 2}
Half-Metallic Ferromagnetism in V-Doped FmP Binary Monopnictide Compounds: an Ab Initio Calculations