Hysteretic resistance spikes in quantum Hall ferromagnets without domains

We use spin-density-functional theory to study recently reported hysteretic magnetoresistance \rho_{xx} spikes in Mn-based 2D electron gases [Jaroszy\'{n}ski et al. Phys. Rev. Lett. (2002)]. We find hysteresis loops in our calculated Landau fan diagrams and total energies signaling quantum-Hall-ferromagnet phase transitions. Spin-dependent exchange-correlation effects are crucial to stabilize the relevant magnetic phases arising from distinct symmetry-broken excited- and ground-state solutions of the Kohn-Sham equations. Besides hysteretic spikes in \rho_{xx}, we predict hysteretic dips in the Hall resistance \rho_{xy}. Our theory, without domain walls, satisfactorily explains the recent data.Comment: 4 pages, 4 figures, published version (some changes to the text; same figures as in v1

Orbital magnetism in the half-metallic Heusler alloys

Using the fully-relativistic screened Korringa-Kohn-Rostoker method I study the orbital magnetism in the half-metallic Heusler alloys. Orbital moments are almost completely quenched and they are negligible with respect to the spin moments. The change in the atomic-resolved orbital moments can be easily explained in terms of the spin-orbit strength and hybridization effects. Finally I discuss the orbital and spin moments derived from X-ray magnetic circular dichroism experiments

Interface properties of the NiMnSb/InP and NiMnSb/GaAs contacts

We study the electronic and magnetic properties of the interfaces between the half-metallic Heusler alloy NiMnSb and the binary semiconductors InP and GaAs using two different state-of-the-art full-potential \textit{ab-initio} electronic structure methods. Although in the case of most NiMnSb/InP(001) contacts the half-metallicity is lost, it is possible to keep a high degree of spin-polarization when the interface is made up by Ni and P layers. In the case of the GaAs semiconductor the larger hybridization between the Ni-$d$ and As-$p$ orbitals with respect to the hybridization between the Ni-$d$ and P-$p$ orbitals destroys this polarization. The (111) interfaces present strong interface states but also in this case there are few interfaces presenting a high spin-polarization at the Fermi level which can reach values up to 74%.Comment: 9 pages, 9 figure

The influence of local field corrections on Thomson scattering in non-ideal two-component plasmas

Thomson scattering in non-ideal (collision-dominated) two-component plasmas is calculated accounting for electron-ion collisions as well as electron-electron correlations. This is achieved by using a novel interpolation scheme for the electron-electron response function generalizing the traditional Mermin approach. Also, ions are treated as randomly distributed inert scattering centers. The collision frequency is taken as a dynamic and complex quantity and is calculated from a microscopic quantum-statistical approach. Implications due to different approximations for the electron-electron correlation, i.e. different forms of the OCP local field correction, are discussed

Magnetism of 3d transition metal atoms on W(001): submonolayer films

We have investigated random submonolayer films of 3d transition metals on W(001). The tight-binding linear muffin-tin orbital method combined with the coherent potential approximation was employed to calculate the electronic structure of the films. We have estimated local magnetic moments and the stability of different magnetic structures, namely the ferromagnetic order, the disordered local moments and the non-magnetic state, by comparing the total energies of the corresponding systems. It has been found that the magnetic moments of V and Cr decrease and eventually disappear with decreasing coverage. On the other hand, Fe retains approximately the same magnetic moment throughout the whole concentration range from a single impurity to the monolayer coverage. Mn is an intermediate case between Cr and Fe since it is non-magnetic at very low coverages and ferromagnetic otherwise.Comment: 5 pages, 3 figures in 6 files; presented at ICN&T 2006, Basel, Switzerlan

Spin-polarized surface states close to adatoms on Cu(111)

We present a theoretical study of surface states close to 3d transition metal adatoms (Cr, Mn, Fe, Co, Ni and Cu) on a Cu(111) surface in terms of an embedding technique using the fully relativistic Korringa-Kohn-Rostoker method. For each of the adatoms we found resonances in the s-like states to be attributed to a localization of the surface states in the presence of an impurity. We studied the change of the s-like densities of states in the vicinity of the surface state band-edge due to scattering effects mediated via the adatom's d-orbitals. The obtained results show that a magnetic impurity causes spin-polarization of the surface states. In particular, the long-range oscillations of the spin-polarized s-like density of states around an Fe adatom are demonstrated.Comment: 5 pages, 5 figures, submitted to PR

Analytical infrared intensities for periodic systems with local basis sets

We report a method for the efficient evaluation of analytic infrared (IR) intensities within generalized Kohn-Sham density functional theory using Gaussian orbitals and periodic boundary conditions. A discretized form of the Berry phase is used to evaluate a periodic dipole moment and its derivatives with respect to in-phase nuclear coordinate displacements. Benchmark calculations are presented for one-dimensional chains of water molecules and poly(paraphenylenevinylene).Comment: 16 pages, 3 figures, 4 tables, submitted to Phys. Rev.

Geometrical, electronic and magnetic properties of Na0.5_{0.5}CoO2_2 from first principles

We report a first-principles projector augmented wave (PAW) study on Na$_{0.5}$CoO$_2$. With the sodium ion ordered insulating phase being identified in experiments, pure density functional calculations fail to predict an insulating ground state, which indicates that Na ordering alone can not produce accompanying Co charge ordering, if additional correlation is not properly considered. At this level of theory, the most stable phase presents ferromagnetic ordering within the CoO$_2$ layer and antiferromagnetic coupling between these layers. When the on-site Coulomb interaction for Co 3d orbitals is included by an additional Hubbard parameter $U$, charge ordered insulating ground state can be obtained. The effect of on-site interaction magnitude on electronic structure is studied. At a moderate value of $U$ (4.0 eV for example), the ground state is antiferromagnetic, with a Co$^{4+}$ magnetic moment about 1.0 $\mu_B$ and a magnetic energy of 0.12 eV/Co. The rehybridization process is also studied in the DFT+U point of view.Comment: 21 pages, 7 figure

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

Tilt-angle landscapes and temperature dependence of the conductance in biphenyl-dithiol single-molecule junctions

Using a density-functional-based transport method we study the conduction properties of several biphenyl-derived dithiol (BPDDT) molecules wired to gold electrodes. The BPDDT molecules differ in their side groups, which control the degree of conjugation of the pi-electron system. We have analyzed the dependence of the low-bias zero-temperature conductance on the tilt angle phi between the two phenyl ring units, and find that it follows closely a cos^2(phi) law, as expected from an effective pi-orbital coupling model. We show that the tilting of the phenyl rings results in a decrease of the zero-temperature conductance by roughly two orders of magnitude, when going from a planar conformation to a configuration in which the rings are perpendicular. In addition we demonstrate that the side groups, apart from determining phi, have no influence on the conductance. All this is in agreement with the recent experiment by Venkataraman et al. [Nature 442, 904 (2006)]. Finally, we study the temperature dependence of both the conductance and its fluctuations and find qualitative differences between the examined molecules. In this analysis we consider two contributions to the temperature behavior, one coming from the Fermi functions and the other one from a thermal average over different contact configurations. We illustrate that the fluctuations of the conductance due to temperature-induced changes in the geometric structure of the molecule can be reduced by an appropriate design.Comment: 9 pages, 6 figures; submitted to Phys. Rev.