arXiv subjects

B. N. Harmon

Publications and source records attributed to B. N. Harmon.

At least 37 records · Page 2Linked to original sources

arXiv2012

Experimental and theoretical electronic structure of EuRh2As2

The Fermi surfaces (FS's) and band dispersions of EuRh2As2 have been investigated using angle-resolved photoemission spectroscopy. The results in the high-temperature paramagnetic state are in good agreement with the full potential linearized augmented plane wave calculations, especially in the context of the shape of the two-dimensional FS's and band dispersion around the Gamma (0,0) and X (pi,pi) points. Interesting changes in band folding are predicted by the theoretical calculations below the magnetic transition temperature Tn=47K. However, by comparing the FS's measured at 60K and 40K, we did not observe any signature of this transition at the Fermi energy indicating a very weak coupling of the electrons to the ordered magnetic moments or strong fluctuations. Furthermore, the FS does not change across the temperature (~ 25K) where changes are observed in the Hall coefficient. Notably, the Fermi surface deviates drastically from the usual FS of the superconducting iron-based AFe2As2 parent compounds, including the absence of nesting between the Gamma and X FS pockets.

cond-mat.supr-con↗

arXiv2011

Incommensurate spin-density wave order in electron-doped BaFe2As2 superconductors

Neutron diffraction studies of Ba(Fe[1-x]Co[x])2As2 reveal that commensurate antiferromagnetic order gives way to incommensurate magnetic order for Co compositions between 0.056 < x < 0.06. The incommensurability has the form of a small transverse splitting (0, +-e, 0) from the nominal commensurate antiferromagnetic propagation vector Q[AFM] = (1, 0, 1) (in orthorhombic notation) where e = 0.02-0.03 and is composition dependent. The results are consistent with the formation of a spin-density wave driven by Fermi surface nesting of electron and hole pockets and confirm the itinerant nature of magnetism in the iron arsenide superconductors.

cond-mat.supr-con↗

arXiv2010

Commensurate antiferromagnetic ordering in Ba(Fe{1-x}Co{x})2As2 determined by x-ray resonant magnetic scattering at the Fe K-edge

We describe x-ray resonant magnetic diffraction measurements at the Fe K-edge of both the parent BaFe2As2 and superconducting Ba(Fe0.953Co0.047)2As2 compounds. From these high-resolution measurements we conclude that the magnetic structure is commensurate for both compositions. The energy spectrum of the resonant scattering is in reasonable agreement with theoretical calculations using the full-potential linear augmented plane wave method with a local density functional.

cond-mat.supr-con↗

arXiv2010

Effect of ligand substitution on the exchange interactions in {Mn12}-type single-molecule magnets

We investigate how the ligand substitution affects the intra-molecular spin exchange interactions, studying a prototypal family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn12O12(COOR)16]. We identify a simple scheme based on accumulated Pauling electronegativity numbers (a.e.n.) of the carboxylate ligand groups (R). The redistribution of the electron density, controlled by a.e.n. of a ligand, changes the degree of hybridization between 3d electrons of manganese and 2p electrons of oxygen atoms, thus changing the exchange interactions. This scheme, despite its conceptual simplicity, provides a strong correlation with the exchange energies associated with carboxylate bridges, and is confirmed by the electronic structure calculations taking into account the Coulomb correlations in magnetic molecules.

cond-mat.str-el↗

arXiv2010

Surface-driven electronic structure in LaFeAsO studied by angle resolved photoemission spectroscopy

We measured the electronic structure of an iron arsenic parent compound LaFeAsO using angle resolved photoemission spectroscopy (ARPES). By comparing with a full-potential Linear Augmented PlaneWave calculation we show that the extra large Gamma hole pocket measured via ARPES comes from electronic structure at the sample surface. Based on this we discuss the strong polarization dependence of the band structure and a temperature-dependent hole-like band around the M point. The two phenomena give additional evidences for the existence of the surface-driven electronic structure.

cond-mat.supr-con↗

arXiv2010

The magnetic form factor of iron in SrFe2As2

The iron magnetic form factor in SrFe2As2 has been determined by neutron diffraction and by density functional theory (DFT). As noted previously, the magnitude of the calculated moment using DFT is sensitive to the Fe-As distance. However, the shape of the calculated form factor is practically insensitive to the Fe-As distance, and further we show that the form factor closely resembles that of bcc iron, and agrees well with experiment. The spin density exhibits some anisotropy due to geometry and As hybridization.

cond-mat.supr-con↗

arXiv2009

Influence of Magnetism on Phonons in CaFe2As2 Via Inelastic X-ray Scattering

In the iron pnictides, the strong sensitivity of the iron magnetic moment to the arsenic position suggests a significant relationship between phonons and magnetism. We measured the phonon dispersion of several branches in the high temperature tetragonal phase of CaFe2As2 using inelastic x-ray scattering on single-crystal samples. These measurements were compared to ab initio calculations of the phonons. Spin polarized calculations imposing the antiferromagnetic order present in the low temperature orthorhombic phase dramatically improve agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase.

cond-mat.supr-con↗

arXiv2009

Magnetic ordering in EuRh2As2 studied by x-ray resonant magnetic scattering

Element-specific x-ray resonant magnetic scattering investigations were performed to determine the magnetic structure of Eu in EuRh2As2. In the temperature range from 46 K down to 6 K, an incommensurate antiferromagnetic (ICM)structure with a temperature dependent propagation vector (0 0 0.9) coexists with a commensurate antiferromagnetic (CM) structure. Angular-dependent measurements of the magnetic intensity indicate that the magnetic moments lie in the tetragonal basal plane and are ferromagnetically aligned within the a-b plane for both magnetic structures. The ICM structure is a spiral-like magnetic structure with a turn angle of 162 deg between adjacent Eu planes. In the CM structure, this angle is 180 deg. These results are consistent with band-structure calculations which indicate a strong sensitivity of the magnetic configuration on the Eu valence.

cond-mat.str-el↗

arXiv2009

Unusual Magnetic, Thermal, and Transport Behaviors of Single Crystal EuRh2As2

An antiferromagnetic transition is observed in single crystal EuRh2As2 at a high temperature T_N = 47 K compared to the ferromagnetic Weiss temperature theta = 12 K. We show that this is, surprisingly, consistent with mean field theory. A first-order field-induced magnetic transition is observed at T < T_N with an unusual temperature dependence of the transition field. A dramatic magnetic field-induced reduction of the electronic specific heat coefficient at 1.8-5.0 K by 38% at 9 T is observed. In addition, a strong positive magnetoresistance and a large change in the Hall coefficient occur below 25 K. Band structure calculations indicate that the Fermi energy lies on a steep edge of a narrow peak in the density of states.

cond-mat.str-el↗

arXiv2008

Lattice collapse and quenching of magnetism in CaFe2As2 under pressure: A single crystal neutron and x-ray diffraction investigation

Single crystal neutron and high-energy x-ray diffraction have identified the phase lines corresponding to transitions between the ambient-pressure tetragonal (T), the antiferromagnetic orthorhombic (O) and the non-magnetic collapsed tetragonal (cT) phases of CaFe2As2. We find no evidence of additional structures for pressures up to 2.5 GPa (at 300 K). Both the T-cT and O-cT transitions exhibit significant hysteresis effects and we demonstrate that coexistence of the O and cT phases can occur if a non-hydrostatic component of pressure is present. Measurements of the magnetic diffraction peaks show no change in the magnetic structure or ordered moment as a function of pressure in the O phase and we find no evidence of magnetic ordering in the cT phase. Band structure calculations show that the transition results in a strong decrease of the iron 3d density of states at the Fermi energy, consistent with a loss of the magnetic moment.

cond-mat.supr-con↗

arXiv2008

Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering

Recent investigations of the superconducting iron-arsenide families have highlighted the role of pressure, be it chemical or mechanical, in fostering superconductivity. Here we report that CaFe2As2 undergoes a pressure-induced transition to a non-magnetic, volume "collapsed" tetragonal phase, which becomes superconducting at lower temperature. Spin-polarized total-energy calculations on the collapsed structure reveal that the magnetic Fe moment itself collapses, consistent with the absence of magnetic order in neutron diffraction.

cond-mat.supr-con↗

arXiv2008

Anisotropic three-dimensional magnetism in CaFe2As2

Inelastic neutron scattering measurements on the low energy spin waves in CaFe2As2 show that the magnetic exchange interactions in the Fe layers are exceptionally large and similar to the cuprates. However, the exchange between layers is ~10% of the coupling in the layers and the magnetism is more appropriately categorized as anisotropic three-dimensional, in contrast to the two-dimensional cuprates. Band structure calculations of the spin dynamics and magnetic exchange interactions are in good agreement with the experimental data.

cond-mat.supr-con↗

arXiv2008

Single crystal growth and physical properties of the layered arsenide BaRh_2As_2

Single crystals of BaRh_2As_2 have been synthesized from a Pb flux. We present the room temperature crystal structure, single crystal x-ray diffraction measurements as a function of temperature T, anisotropic magnetic susceptibility χversus T, electrical resistivity in the ab-plane ρversus T, Hall coefficient versus T and magnetic field H, and heat capacity C versus T measurements on the crystals. The single crystal structure determination confirms that BaRh_2As_2 forms in the tetragonal ThCr_2Si_2 type structure (space group I4/mmm) with lattice parameters a = b = 4.0564(6)Åand c = 12.797(4) Å. Band structure calculations show that BaRh_2As_2 should be metallic with a small density of states at the Fermi energy N(E_ F) = 3.49 states/eV f.u. (where f.u. \equiv formula unit) for both spin directions. ρ(T) data in the ab-plane confirm that the material is indeed metallic with a residual resistivity ρ(2K) = 29 μΩcm, and with a residual resistivity ratio ρ(310K)/ρ(2K) = 5.3. The observed χ(T) is small (\sim 10^{-5} cm^3/mol) and weakly anisotropic with χ_{ab}/χ_ c \approx 2. The C(T) data indicate a small density of states at the Fermi energy with the low temperature Sommerfeld coefficient γ= 4.7(9) mJ/mol K^2. There are no indications of superconductivity, spin density wave, or structural transitions between 2K and 300K. We compare the calculated density of states versus energy of BaRh_2As_2 with that of BaFe_2As_2.

cond-mat.supr-con↗

arXiv2008

The Fermi surface of Ba(1-x)K(x)Fe2As2 and its evolution with doping

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered iron-arsenic superconductor, Ba(1-x)K(x)Fe2As2 and non-supercondcuting BaFe2As2. Our study indicates that the Fermi surface of the undoped, parent compound BaFe$_2$As$_2$ consists of hole pocket(s) at Gamma (0,0) and larger electron pocket(s) at X (1,0), in general agreement with full-potential linearized plane wave (FLAPW) calculations. Upon doping with potassium, the hole pocket expands and the electron pocket becomes smaller with its bottom approaching the chemical potential. Such an evolution of the Fermi surface is consistent with hole doping within a rigid band shift model. Our results also indicate that FLAPW calculation is a reasonable approach for modeling the electronic properties of both undoped and K-doped iron arsenites.

cond-mat.supr-con↗

arXiv2008

Fermi surface and strong coupling superconductivity in single crystal NdFeAsO_{1-x}F_x

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered oxypnictide superconductor, NdFeAsO_{1-x}F_x. We find a well-defined Fermi surface that consists of a large hole pocket at the Brillouin zone center and a smaller electron pocket in each corner of the Brillouin zone. The overall location and shape of the Fermi surface agrees reasonably well with calculations. The band dispersion is quite complicated with many flat bands located just below the chemical potential. We observe a superconducting gap of 20 meV, which indicates that this system is in the strong coupling regime. The emergence of a coherent peak below the critical temperature Tc and diminished spectral weight at the chemical potential above Tc closely resembles the spectral characteristics of the cuprates.

cond-mat.supr-con↗

arXiv2008

Correlation effects in the electronic structure of Mn$_4$ molecular magnet

We present joint theoretical-experimental study of the correlation effects in the electronic structure of (pyH)$_3$[Mn$_4$O$_3$Cl$_7$(OAc)$_3$]$\cdot$2MeCN molecular magnet (Mn$_4$). Describing the many-body effects by cluster dynamical mean-field theory, we find that Mn$_4$ is predominantly Hubbard insulator with strong electron correlations. The calculated electron gap (1.8 eV) agrees well with the results of optical conductivity measurements, while other methods, which neglect many-body effects or treat them in a simplified manner, do not provide such an agreement. Strong electron correlations in Mn$_4$ may have important implications for possible future applications.

cond-mat.mtrl-sci↗

arXiv2008

Long-time electron spin storage via dynamical suppression of hyperfine-induced decoherence in a quantum dot

The coherence time of an electron spin decohered by the nuclear spin environment in a quantum dot can be substantially increased by subjecting the electron to suitable dynamical decoupling sequences. We analyze the performance of high-level decoupling protocols by using a combination of analytical and exact numerical methods, and by paying special attention to the regimes of large inter-pulse delays and long-time dynamics, which are outside the reach of standard average Hamiltonian theory descriptions. We demonstrate that dynamical decoupling can remain efficient far beyond its formal domain of applicability, and find that a protocol exploiting concatenated design provides best performance for this system in the relevant parameter range. In situations where the initial electron state is known, protocols able to completely freeze decoherence at long times are constructed and characterized. The impact of system and control non-idealities is also assessed, including the effect of intra-bath dipolar interaction, magnetic field bias and bath polarization, as well as systematic pulse imperfections. While small bias field and small bath polarization degrade the decoupling fidelity, enhanced performance and temporal modulation result from strong applied fields and high polarizations. Overall, we find that if the relative errors of the control parameters do not exceed 5%, decoupling protocols can still prolong the coherence time by up to two orders of magnitude.

cond-mat.mes-hall↗

arXiv2008

Suppression of electron spin decoherence in a quantum dot

The dominant source of decoherence for an electron spin in a quantum dot is the hyperfine interaction with the surrounding bath of nuclear spins. The decoherence process may be slowed down by subjecting the electron spin to suitable sequences of external control pulses. We investigate the performance of a variety of dynamical decoupling protocols using exact numerical simulation. Emphasis is given to realistic pulse delays and the long-time limit, beyond the domain where available analytical approaches are guaranteed to work. Our results show that both deterministic and randomized protocols are capable to significantly prolong the electron coherence time, even when using control pulse separations substantially larger than what expected from the {\em upper cutoff} frequency of the coupling spectrum between the electron and the nuclear spins. In a realistic parameter range, the {\em total width} of such a coupling spectrum appears to be the physically relevant frequency scale affecting the overall quality of the decoupling.

cond-mat.mes-hall↗