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

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

Many-body Green's function theory of ferromagnetic Heisenberg systems with single-ion anisotropies in more than one direction

The behaviour of ferromagnetic systems with single-ion anisotropies in more than one direction is investigated with many-body Green's function theory generalizing earlier work with uniaxial anisotropies only. It turns out to be of advantage to construct Green's functions in terms of the spin operators S^x, S^y and S^z, instead of the commonly used S^+,S^- and S^z operators. The exchange energy terms are decoupled by RPA and the single-ion anisotropy terms by a generalization of the Anderson-Callen decoupling. We stress that in the derivation of the formalism none of the three spatial axes is special, so that one is always able to select a reference direction along which a magnetization component is not zero. Analytical expressions are obtained for all three components of the magnetization and the expectation values , and for any spin quantum number S. The formalism considers both in-plane and out-of-plane anisotropies. Numerical calculations illustrate the behaviour of the magnetization for 3-dimensional and 2-dimensional systems for various parameters. In the 2-dimensional case, the magnetic dipole-dipole coupling is included, and a comparison is made between in-plane and out-of-plane anisotropies.Comment: 16 pages, 8 figures, missing figures adde

Charge Ordered RVB States in the Doped Cuprates

We study charge ordered d-wave resonating valence bond states (dRVB) in the doped cuprates, and estimate the energies of these states in a generalized $t-J$ model by using a renormalized mean field theory. The long range Coulomb potential tends to modulate the charge density in favor of the charge ordered RVB state. The possible relevance to the recently observed $4 \times 4$ checkerboard patterns in tunnelling conductance in high $T_c$ cuprates is discussed.Comment: 4 pages, 4 figures, 3 table

First-principles study on the effective masses of zinc-blend-derived Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se)

The electron and hole effective masses of kesterite (KS) and stannite (ST) structured Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se) semiconductors are systematically studied using first-principles calculations. We find that the electron effective masses are almost isotropic, while strong anisotropy is observed for the hole effective mass. The electron effective masses are typically much smaller than the hole effective masses for all studied compounds. The ordering of the topmost three valence bands and the corresponding hole effective masses of the KS and ST structures are different due to the different sign of the crystal-field splitting. The electron and hole effective masses of Se-based compounds are significantly smaller compared to the corresponding S-based compounds. They also decrease as the atomic number of the group IV elements (Si, Ge, Sn) increases, but the decrease is less notable than that caused by the substitution of S by Se.Comment: 14 pages, 6 figures, 2 table

Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3

The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calculations. In agreement with experiment, we show that the spin-spiral plane of TbMnO3 can be either the bc- or ab-plane, but not the ac-plane. As for the mechanism of FE polarization, our work reveals that the "pure electronic" model by Katsura, Nagaosa and Balatsky (KNB) is inadequate in predicting the absolute direction of FE polarization. For the ab-plane spin-spiral state of TbMnO3, the direction of FE polarization predicted by the KNB model is opposite to that predicted by DFT calculations. In determining the magnitude and the absolute direction of FE polarization in spin-spiral states, it is found crucial to consider the displacements of the ions from their ecntrosymmetric positions

PROCOV: maximum likelihood estimation of protein phylogeny under covarion models and site-specific covarion pattern analysis

<p>Abstract</p> <p>Background</p> <p>The covarion hypothesis of molecular evolution holds that selective pressures on a given amino acid or nucleotide site are dependent on the identity of other sites in the molecule that change throughout time, resulting in changes of evolutionary rates of sites along the branches of a phylogenetic tree. At the sequence level, covarion-like evolution at a site manifests as conservation of nucleotide or amino acid states among some homologs where the states are not conserved in other homologs (or groups of homologs). Covarion-like evolution has been shown to relate to changes in functions at sites in different clades, and, if ignored, can adversely affect the accuracy of phylogenetic inference.</p> <p>Results</p> <p>PROCOV (protein covarion analysis) is a software tool that implements a number of previously proposed covarion models of protein evolution for phylogenetic inference in a maximum likelihood framework. Several algorithmic and implementation improvements in this tool over previous versions make computationally expensive tree searches with covarion models more efficient and analyses of large phylogenomic data sets tractable. PROCOV can be used to identify covarion sites by comparing the site likelihoods under the covarion process to the corresponding site likelihoods under a rates-across-sites (RAS) process. Those sites with the greatest log-likelihood difference between a 'covarion' and an RAS process were found to be of functional or structural significance in a dataset of bacterial and eukaryotic elongation factors.</p> <p>Conclusion</p> <p>Covarion models implemented in PROCOV may be especially useful for phylogenetic estimation when ancient divergences between sequences have occurred and rates of evolution at sites are likely to have changed over the tree. It can also be used to study lineage-specific functional shifts in protein families that result in changes in the patterns of site variability among subtrees.</p