Enhanced Ferromagnetic Stability in Cu Doped Passivated GaN Nanowires

Density functional calculations are performed to investigate the room temperature ferromagnetism in GaN:Cu nanowires (NWs). Our results indicate that two Cu dopants are most stable when they are near each other. Compared to bulk GaN:Cu, we find that magnetization and ferromagnetism in Cu doped NWs is strongly enhanced because the band width of the Cu td band is reduced due to the 1D nature of the NW. The surface passivation is shown to be crucial to sustain the ferromagnetism in GaN:Cu NWs. These findings are in good agreement with experimental observations and indicate that ferromagnetism in this type of systems can be tuned by controlling the size or shape of the host materials.Comment: Nano Lett., ASAP Article, 10.1021/nl080261

Transition from Ferromagnetism to Antiferromagnetism in Ga1−x_{1-x}Mnx_xN

Using density functional theory, we study the magnetic stability of the Ga$_{1-x}$Mn$_x$N alloy system. We show that unlike Ga$_{1-x}$Mn$_x$As, which shows only ferromagnetic (FM) phase, Ga$_{1-x}$Mn$_x$N can be stable in either FM or antiferromagnetic phases depending on the alloy concentration. The magnetic order can also be altered by applying pressure or with charge compensation. A unified model is used to explain these behaviors.Comment: 4 pages, 4 figure

Theoretical Study of Corundum as an Ideal Gate Dielectric Material for Graphene Transistors

Using physical insights and advanced first-principles calculations, we suggest that corundum is an ideal gate dielectric material for graphene transistors. Clean interface exists between graphene and Al-terminated (or hydroxylated) Al2O3 and the valence band offsets for these systems are large enough to create injection barrier. Remarkably, a band gap of {\guillemotright} 180 meV can be induced in graphene layer adsorbed on Al-terminated surface, which could realize large ON/OFF ratio and high carrier mobility in graphene transistors without additional band gap engineering and significant reduction of transport properties. Moreover, the band gaps of graphene/Al2O3 system could be tuned by an external electric field for practical applications

Controlling doping in graphene through a SiC substrate: A first-principles study

Controlling the type and density of charge carriers by doping is the key step for developing graphene electronics. However, direct doping of graphene is rather a challenge. Based on first-principles calculations, a concept of overcoming doping difficulty in graphene via substrate is reported.We find that doping could be strongly enhanced in epitaxial graphene grown on silicon carbide substrate. Compared to free-standing graphene, the formation energies of the dopants can decrease by as much as 8 eV. The type and density of the charge carriers of epitaxial graphene layer can be effectively manipulated by suitable dopants and surface passivation. More importantly, contrasting to the direct doping of graphene, the charge carriers in epitaxial graphene layer are weakly scattered by dopants due to the spatial separation between dopants and the conducting channel. Finally, we show that a similar idea can also be used to control magnetic properties, for example, induce a half-metallic state in the epitaxial graphene without magnetic impurity doping