Computational investigation of the electronic and optical properties of planar Ga-doped Graphene

We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentages. Here, gallium atoms are placed randomly (using a 5-point average) throughout a 128-atom sheet of graphene. These calculations demonstrate the effects of hole doping due to direct atomic substitution, where it is found that a disruption in the electronic structure and electron density for small doping levels is due to impurity scattering of the electrons. However, the system continues to produce metallic or semi-metallic behavior with increasing doping levels. These calculations are compared to a purely theoretical 100% Ga sheet for comparison of conductivity. Furthermore, we examine the change in the electronic band structure, where the introduction of gallium electronic bands produces a shift in the electron bands and dissolves the characteristic Dirac cone within graphene, which leads to better electron mobility.

Proximity-induced magnetism in transition-metal substituted graphene

We investigate the interactions between two identical magnetic impurities substituted into a graphene superlattice. Using a first-principles approach, we calculate the electronic and magnetic properties for transition-metal substituted graphene systems with varying spatial separation. These calculations are compared for three different magnetic impurities, manganese, chromium, and vanadium. We determine the electronic band structure, density of states, and Millikan populations (magnetic moment) for each atom, as well as calculate the exchange parameter between the two magnetic atoms as a function of spatial separation. We find that the presence of magnetic impurities establishes a distinct magnetic moment in the graphene lattice, where the interactions are highly dependent on the spatial and magnetic characteristic between the magnetic atoms and the carbon atoms, which leads to either ferromagnetic or antiferromagnetic behavior. Furthermore, through an analysis of the calculated exchange energies and partial density of states, it is determined that interactions between the magnetic atoms can be classified as an RKKY interaction.

Critical Anisotropies of a Geometrically-Frustrated Triangular-Lattice Antiferromagnet

This work examines the critical anisotropy required for the local stability of the collinear ground states of a geometrically-frustrated triangular-lattice antiferromagnet (TLA). Using a Holstein-Primakoff expansion, we calculate the spin-wave frequencies for the 1, 2, 3, 4, and 8-sublattice (SL) ground states of a TLA with up to third neighbor interactions. Local stability requires that all spin-wave frequencies are real and positive. The 2, 4, and 8-SL phases break up into several regions where the critical anisotropy is a different function of the exchange parameters. We find that the critical anisotropy is a continuous function everywhere except across the 2-SL/3-SL and 3-SL/4-SL phase boundaries, where the 3-SL phase has the higher critical anisotropy.

Spin-lozenge thermodynamics and magnetic excitations in Na$_3$RuO$_4$

We report inelastic and elastic neutron scattering, magnetic susceptibility, and heat capacity measurements of polycrystalline sodium ruthenate (Na$_3$RuO$_4$). Previous work suggests this material consists of isolated tetramers of $S=3/2$ Ru$^{5+}$ ions in a so-called lozenge configuration. Using a Heisenberg antiferromagnet Hamiltonian, we analytically determine the energy eigenstates for general spin $S$. From this model, the neutron scattering cross-sections for excitations associated with spin-3/2 spin-tetramer configurations is determined. Comparison of magnetic susceptibility and inelastic neutron scattering results shows that the proposed lozenge model is not distinctly supported, but provides evidence that the system may be better described as a pair of non-interacting inequivalent dimers, textit{i.e} double dimers. However, the existence of long-range magnetic order below $T_c approx 28$ K immediately questions such a description. Although no evidence of the lozenge model is observed, future studies on single crystals may further clarify the appropriate magnetic Hamiltonian.