Theory for the ultrafast ablation of graphite films

The physical mechanisms for damage formation in graphite films induced by femtosecond laser pulses are analyzed using a microscopic electronic theory. We describe the nonequilibrium dynamics of electrons and lattice by performing molecular dynamics simulations on time-dependent potential energy surfaces. We show that graphite has the unique property of exhibiting two distinct laser induced structural instabilities. For high absorbed energies (> 3.3 eV/atom) we find nonequilibrium melting followed by fast evaporation. For low intensities above the damage threshold (> 2.0 eV/atom) ablation occurs via removal of intact graphite sheets.Comment: 5 pages RevTeX, 3 PostScript figures, submitted to Phys. Re

Theory for the Ultrafast Structural Response of optically excited small clusters: Time-dependence of the Ionization Potential

Combining an electronic theory with molecular dynamics simulations we present results for the ultrafast structural changes in small clusters. We determine the time scale for the change from the linear to a triangular structure after the photodetachment process Ag$_3^- \rightarrow {\rm Ag}_3$. We show that the time-dependent change of the ionization potential reflects in detail the internal degrees of freedom, in particular coherent and incoherent motion, and that it is sensitive to the initial temperature. We compare with experiment and point out the general significance of our results.Comment: 10 pages, Revtex, 3 postscript figure

Local moments and symmetry breaking in metallic PrMnSbO

We report a combined experimental and theoretical investigation of the layered antimonide PrMnSbO which is isostructural to the parent phase of the iron pnictide superconductors. We find linear resistivity near room temperature and Fermi liquid-like T^{2} behaviour below 150 K. Neutron powder diffraction shows that unfrustrated C-type Mn magnetic order develops below \sim 230 K, followed by a spin-flop coupled to induced Pr order. At T \sim 35 K, we find a tetragonal to orthorhombic (T-O) transition. First principles calculations show that the large magnetic moments observed in this metallic compound are of local origin. Our results are thus inconsistent with either the itinerant or frustrated models proposed for symmetry breaking in the iron pnictides. We show that PrMnSbO is instead a rare example of a metal where structural distortions are driven by f-electron degrees of freedom

The monoclinic crystal structure of α\alpha-RuCl3_3 and the zigzag antiferromagnetic ground state

The layered honeycomb magnet alpha-RuCl3 has been proposed as a candidate to realize a Kitaev spin model with strongly frustrated, bond-dependent, anisotropic interactions between spin-orbit entangled jeff=1/2 Ru4+ magnetic moments. Here we report a detailed study of the three-dimensional crystal structure using x-ray diffraction on untwinned crystals combined with structural relaxation calculations. We consider several models for the stacking of honeycomb layers and find evidence for a crystal structure with a monoclinic unit cell corresponding to a stacking of layers with a unidirectional in-plane offset, with occasional in-plane sliding stacking faults, in contrast with the currently-assumed trigonal 3-layer stacking periodicity. We report electronic band structure calculations for the monoclinic structure, which find support for the applicability of the jeff=1/2 picture once spin orbit coupling and electron correlations are included. We propose that differences in the magnitude of anisotropic exchange along symmetry inequivalent bonds in the monoclinic cell could provide a natural mechanism to explain the spin gap observed in powder inelastic neutron scattering, in contrast to spin models based on the three-fold symmetric trigonal structure, which predict a gapless spectrum within linear spin wave theory. Our susceptibility measurements on both powders and stacked crystals, as well as neutron powder diffraction show a single magnetic transition at TN ~ 13K. The analysis of the neutron data provides evidence for zigzag magnetic order in the honeycomb layers with an antiferromagnetic stacking between layers. Magnetization measurements on stacked single crystals in pulsed field up to 60T show a single transition around 8T for in-plane fields followed by a gradual, asymptotic approach to magnetization saturation, as characteristic of strongly anisotropic exchange interactions.Comment: 13 pages, 9 figures, published in Physical Review

Electronic structure studies of BaFe2As2 by angle-resolved photoemission spectroscopy

We report high resolution angle-resolved photoemission spectroscopy (ARPES) studies of the electronic structure of BaFe$_2$As$_2$, which is one of the parent compounds of the Fe-pnictide superconductors. ARPES measurements have been performed at 20 K and 300 K, corresponding to the orthorhombic antiferromagnetic phase and the tetragonal paramagnetic phase, respectively. Photon energies between 30 and 175 eV and polarizations parallel and perpendicular to the scattering plane have been used. Measurements of the Fermi surface yield two hole pockets at the $\Gamma$-point and an electron pocket at each of the X-points. The topology of the pockets has been concluded from the dispersion of the spectral weight as a function of binding energy. Changes in the spectral weight at the Fermi level upon variation of the polarization of the incident photons yield important information on the orbital character of the states near the Fermi level. No differences in the electronic structure between 20 and 300 K could be resolved. The results are compared with density functional theory band structure calculations for the tetragonal paramagnetic phase.Comment: 11 pages, 5 figure

Critical Phenomena at the Antiferromagnetic Phase Transition of Azurite

We report on high-resolution acoustic, specific-heat and thermal expansion measurements in the vicinity of the antiferromagnetic phase transition at T_N = 1.88 K on a high-quality single crystal of the natural mineral azurite. A detailed investigation of the critical contribution to the various quantities at T_N is presented. The set of critical exponents and amplitude ratios of the singular contributions above and below the transition indicate that the system can be reasonably well described by a three-dimensional Heisenberg antiferromagnet.Comment: 9 pages, 3 figures, proceedings of ICM 2012, JKP

Q-band EPR cryoprobe

Following the success of cryogenic EPR signal preamplification at X-band, we present a Q-band EPR cryoprobe compatible with a standard EPR resonator. The probehead is equipped with a cryogenic ultra low-noise microwave amplifier and its protection circuit that are placed close to the sample in the same cryostat. Our cryoprobe maintains the same sample access and tuning which is typical in Q-band EPR, as well as supports high-power pulsed experiments on typical samples. The performance of our setup is benchmarked against that of existing commercial and home-built Q-band spectrometers, using CW EPR and pulsed EPR/ENDOR experiments to reveal a significant sensitivity improvement which reduces the measurement time by a factor of about 40× at 6 K temperature at reduced power levels

Hubbard band or oxygen vacancy states in the correlated electron metal SrVO3_3?

We study the effect of oxygen vacancies on the electronic structure of the model strongly correlated metal SrVO$_3$. By means of angle-resolved photoemission (ARPES) synchrotron experiments, we investigate the systematic effect of the UV dose on the measured spectra. We observe the onset of a spurious dose-dependent prominent peak at an energy range were the lower Hubbard band has been previously reported in this compound, raising questions on its previous interpretation. By a careful analysis of the dose dependent effects we succeed in disentangling the contributions coming from the oxygen vacancy states and from the lower Hubbard band. We obtain the intrinsic ARPES spectrum for the zero-vacancy limit, where a clear signal of a lower Hubbard band remains. We support our study by means of state-of-the-art ab initio calculations that include correlation effects and the presence of oxygen vacancies. Our results underscore the relevance of potential spurious states affecting ARPES experiments in correlated metals, which are associated to the ubiquitous oxygen vacancies as extensively reported in the context of a two-dimensional electron gas (2DEG) at the surface of insulating $d^0$ transition metal oxides.Comment: Manuscript + Supplemental Material, 12 pages, 9 figure

Band structure of semimagnetic Hg1-yMnyTe quantum wells

The band structure of semimagnetic Hg_1-yMn_yTe/Hg_1-xCd_xTe type-III quantum wells has been calculated using eight-band kp model in an envelope function approach. Details of the band structure calculations are given for the Mn free case (y=0). A mean field approach is used to take the influence of the sp-d exchange interaction on the band structure of QW's with low Mn concentrations into account. The calculated Landau level fan diagram and the density of states of a Hg_0.98Mn_0.02Te/Hg_0.3Cd_0.7Te QW are in good agreement with recent experimental transport observations. The model can be used to interpret the mutual influence of the two-dimensional confinement and the sp-d exchange interaction on the transport properties of Hg_1-yMn_yTe/Hg_1-xCd_xTe QW's.Comment: 12 pages, 4 figure

Modulation of pairing interaction in Bi2_2Sr2_2CaCu2_2O8+δ_{8+\delta} by an O dopant: a density functional theory study

Scanning tunneling spectroscopy measurements on the high temperature superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ have reported an enhanced spectral gap in the neighborhood of O dopant atoms. We calculate, within density functional theory (DFT), the change in electronic structure due to such a dopant. We then construct and discuss the validity of several tight binding (TB) fits to the DFT bands with and without an O dopant. With the doping-modulated TB parameters, we finally evaluate the spin susceptibility and pairing interaction within spin fluctuation theory. The d-wave pairing eigenvalues are enhanced above the pure system without O dopant, supporting the picture of enhanced local pairing around such a defect