arXiv subjects

Wei Ku

Publications and source records attributed to Wei Ku.

At least 73 records · Page 4Linked to original sources

arXiv2012

Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides $A$Fe$_2$Se$_3$

Recent neutron scattering experiments addressing the magnetic state of the two-leg ladder selenide compound BaFe$_2$Se$_3$ have unveiled a dominant spin arrangement involving ferromagnetically ordered 2$\times$2 iron-superblocks, that are antiferromagnetically coupled among them (the "block-AFM" state). Using the electronic five-orbital Hubbard model, first principles techniques to calculate the electronic hopping amplitudes between irons, and the real-space Hartree-Fock approximation to handle the many-body effects, here it is shown that the exotic block-AFM state is indeed stable at realistic electronic densities close to $n \sim 6.0$. Another state (the "CX" state) with parallel spins along the rungs and antiparallel along the legs of the ladders is close in energy. This state becomes stable in other portions of the phase diagrams, such as with hole doping, as also found experimentally via neutron scattering applied to KFe$_2$Se$_3$. In addition, the present study unveils other competing magnetic phases that could be experimentally stabilized varying either $n$ chemically or the electronic bandwidth by pressure. Similar results were obtained using two-orbital models, studied here via Lanczos and DMRG techniques. A comparison of the results obtained with the realistic selenides hoppings amplitudes for BaFe$_2$Se$_3$ against those found using the hopping amplitudes for pnictides reveals several qualitative similarities, particularly at intermediate and large Hubbard couplings.

cond-mat.supr-con↗

arXiv2012

Effects of disordered Ru substitution in BaFe$_2$As$_2$: Realization of superdiffusion mechanism in real materials

An unexpected insensitivity of the Fermi surface to impurity scattering is found in Ru substituted BaFe$_2$As$_2$ from first-principles theory, offering a natural explanation of the unusual resilience of transport and superconductivity to a high level of disordered substitution in this material. This robustness is shown to originate from a coherent interference of correlated on-site and inter-site impurity scattering, similar in spirit to the microscopic mechanism of superdiffusion in one dimension. Our result also demonstrates a strong substitution dependence of the Fermi surface and carrier concentration, and provides a natural resolution to current discrepancies in recent photoelectron spectroscopy. These effects offer a natural explanation of the diminishing long-range magnetic, orbital and superconducting order with high substitution.

cond-mat.supr-con↗

arXiv2012

Thermal evolution of the full three-dimensional magnetic excitations in the multiferroic BiFeO3

The idea of embedding and transmitting information within the fluctuations of the magnetic moments of spins (spin waves) has been recently proposed and experimentally tested. The coherence of spin waves, which describes how well defined these excitations are, is of course vital to this process, and themost significant factor that affects the spin-wave coherence is temperature. Here we present neutron inelastic scattering measurements of the full threedimensional spin-wave dispersion in BiFeO3, which is one of the most promising functional multiferroic material, for temperatures from 5K to 700K. Despite the presence of strong electromagnetic coupling, the magnetic excitations behave like conventional magnons over all parts of the Brillouin zone. At low temperature the spin-waves are well-defined coherent modes, described by a classical model for a G-type antiferromagnet. A spin-wave velocity softening is already present at room temperature, and more pronounced damping occurs as the magnetic ordering temperature TN \sim 640K is approached. In addition, a strong hybridization of the Fe 3d and O 2p states is found to modify the distribution of the spin-wave spectral weight significantly, which implies that the spins are not restricted to the Fe atomic sites as previously believed.

cond-mat.mtrl-sci↗

arXiv2012

Do Transition Metal Substitutions Dope Carriers in Iron Based Superconductors?

We investigate the currently debated issue concerning whether transition metal substitutions dope carriers in iron based superconductors. From first-principles calculations of the configuration-averaged spectral function of BaFe$_2$As$_2$ with disordered Co/Zn substitutions of Fe, important doping effects are found beyond merely changing the carrier density. While the chemical potential shifts suggest doping of a large amount of carriers, a reduction of the coherent carrier density is found due to the loss of spectral weight. Therefore, none of the change in the Fermi surface, density of states, or charge distribution can be solely used for counting doped coherent carriers, let alone presenting the full effects of the disordered substitutions. Our study highlights the necessity of including disorder effects in the studies of doped materials in general.

cond-mat.supr-con↗

arXiv2012

Impact of the 2 Fe unit cell on the electronic structure measured by ARPES in iron pnictides

In all iron pnictides, the positions of the ligand alternatively above and below the Fe plane create 2 inequivalent Fe sites. This results in 10 Fe 3d bands in the electronic structure. However, they do not all have the same status for an ARPES experiment. There are interference effects between the 2 Fe that modulate strongly the intensity of the bands and that can even switch their parity. We give a simple description of these effects, notably showing that ARPES polarization selection rules in these systems cannot be applied by reference to a single Fe ion. We show that ARPES data for the electron pockets in Ba(Fe0.92Co0.08)2As2 are in excellent agreement with this model. We observe both the total suppression of some bands and the parity switching of some other bands. Once these effects are properly taken into account, the structure of the electron pockets, as measured by ARPES, becomes very clear and simple. By combining ARPES measurements in different experimental configurations, we clearly isolate each band forming one of the electron pockets. We identify a deep electron band along one ellipse axis with the dxy orbital and a shallow electron band along the perpendicular axis with the dxz/dyz orbitals, in good agreement with band structure calculations. We show that the electron pockets are warped as a function of kz as expected theoretically, but that they are much smaller than predicted by the calculation.

cond-mat.str-el↗

arXiv2012

Magnetic softness in iron-based superconductors

We examine the relevance of several major material-dependent parameters to the magnetic softness in iron-base superconductors by first-principles electronic structure analysis of their parent compounds. The results are explained in the spin-fermion model where localized spins and orbitally degenerate itinerant electrons coexist and are coupled by Hund's rule coupling. We found that the difference in the strength of the Hund's rule coupling term is the major material-dependent microscopic parameter for determining the ground-state spin pattern. The magnetic softness in iron-based superconductors is essentially driven by the competition between the double-exchange ferromagnetism and the superexchange antiferromagnetism.

cond-mat.supr-con↗

arXiv2012

Novel Insulating Magnetism in Vacancy-Ordered K2Fe4Se5

We unveil the novel physical origin of the insulating block checkerboard antiferromagnetism in vacancy-ordered K2Fe4Se5. Our first-principles electronic structure analysis reveals its incompatibility with a simple Fermi-surface nesting or Mott insulator scenario, and suggests the picture of coexisting itinerant and localized electronic states. Consistently, we demonstrate that it can be unified with the metallic collinear or bicollinear antiferromagnetism of the vacancy-free parent compounds LaOFeAs, BaFe2As2, or FeTe in the spin-fermion model. These results indicate that the blocking effects of Hund's rule coupling and the resulting electron correlation are crucial to the electronic and magnetic structures of iron-based superconductors.

cond-mat.supr-con↗

arXiv2012

Effective doping and suppression of Fermi surface reconstruction via Fe vacancy disorder in KxFe2-ySe2

We investigate the effect of disordered vacancies on the normal-state electronic structure of the newly discovered alkali-intercalated iron selenide superconductors. To this end we use a recently developed Wannier function based method to calculate from first principles the configuration-averaged spectral function of K0.8Fe1.6Se2 with disordered Fe and K vacancies. We find that the disorder can suppress the expected Fermi surface reconstruction without completely destroying the Fermi surface. More interestingly, the disorder effect raises the chemical potential significantly, giving enlarged electron pockets almost identical to highly doped KFe2Se2, without adding carriers to the system.

cond-mat.dis-nn↗

arXiv2012

Temperature-dependent transformation of the magnetic excitation spectrum on approaching superconductivity in Fe1-x (Ni/Cu)x Te0.5 Se0.5

Spin excitations are one of the top candidates for mediating electron pairing in unconventional superconductors. Their coupling to superconductivity is evident in a large number of systems, by the observation of an abrupt redistribution of magnetic spectral weight at the superconducting transition temperature, Tc, for energies comparable to the superconducting gap. Here we report inelastic neutron scattering measurements on Fe-based superconductors, Fe1-x (Ni/Cu)x Te0.5 Se0.5, that emphasize an additional signature. The overall shape of the low energy magnetic dispersion changes from two incommensurate vertical columns at T >> Tc to a distinctly different U-shaped dispersion at low temperature. Importantly, this spectral reconstruction is apparent for temperature up to ~3Tc. If the magnetic excitations are involved in the pairing mechanism, their surprising modification on the approach to Tc demonstrates that strong interactions are involved.

cond-mat.supr-con↗

arXiv2011

One-Fe versus Two-Fe Brillouin Zone of Fe-Based Superconductors: Creation of the Electron Pockets via Translational Symmetry Breaking

We investigate the physical effects of translational symmetry breaking in Fe-based high-temperature superconductors due to alternating anion positions. In the representative parent compounds, including the newly discovered Fe-vacancy-ordered $\mathrm{K_{0.8}Fe_{1.6}Se_2}$, an unusual change of orbital character is found across the one-Fe Brillouin zone upon unfolding the first-principles band structure and Fermi surfaces, suggesting that covering a larger one-Fe Brillouin zone is necessary in experiments. Most significantly, the electron pockets (critical to the magnetism and superconductivity) are found only created with the broken symmetry, advocating strongly its full inclusion in future studies, particularly on the debated nodal structures of the superconducting order parameter.

cond-mat.supr-con↗

arXiv2011

Spin-Split Conduction band in \eb\ and Tuning of Half-Metallicity with External Stimuli

We report Eu L3-edge resonant inelastic x-ray scattering (RIXS) investigation of the electronic structure of EuB6. We observe that the RIXS spectral weight around 1.1 eV increases dramatically when the system is cooled below the ferromagnetic ordering temperature and follows the magnetic order parameter. This spectral feature is attributed to the inter-site excitation from the local 4f orbital to the spin-split 5d orbital on the neighboring site, illustrating the essential role of exchange splitting of the conducting electrons. Based on our density functional theory calculations, the RIXS data suggest that EuB6 at low temperature can be consistently described with a semi-metallic electronic structure with incomplete spin-polarization. We propose routes to achieve half-metallicity in EuB6, which utilize the strong tunability of the electronic structure against gate voltage, strain, and magnetic field.

cond-mat.str-el↗

arXiv2011

Can disorder alone destroy the eg' hole pockets of NaxCoO2? A Wannier function based first-principles method for disordered systems

We investigate from first principles the proposed destruction of the controversial eg' pockets in the Fermi surface of NaxCoO2 due to Na disorder, by calculating its k-dependent configurational averaged spectral function . To this end, a Wannier function based method is developed that treats the effects of disorder beyond the mean field. Remarkable spectral broadenings of order ~eV are found for the oxygen orbitals, possibly explaining their absence in the experiments. Contrary to the current lore, however, the eg' pockets remain almost perfectly coherent. The developed method is expected to generate exciting opportunities in the study of the countless functional materials that owe their important electronic properties to disordered dopants.

cond-mat.supr-con↗

arXiv2010

Evidence for local moment magnetism in superconducting FeTe0.35Se0.65

The nature of the magnetic correlations in Fe-based superconductors remains a matter of controversy. To address this issue, we use inelastic neutron scattering to characterize the strength and temperature dependence of low-energy spin fluctuations in FeTe$_{0.35}$Se$_{0.65}$ ($T_c \sim 14$ K). Integrating magnetic spectral weight for energies up to 12 meV, we find a substantial moment ($\agt 0.26 μ_B/$Fe) that shows little change with temperature, from below T$_c$ to 300 K. Such behavior cannot be explained by the response of conduction electrons alone; states much farther from the Fermi energy must have an instantaneous local spin polarization. It raises interesting questions regarding the formation of the spin gap and resonance peak in the superconducting state.

cond-mat.supr-con↗

arXiv2010

Unified Picture for Magnetic Correlations in Iron-Based Superconductors

The varying metallic antiferromagnetic correlations observed in iron-based superconductors are unified in a model consisting of both itinerant electrons and localized spins. The decisive factor is found to be the sensitive competition between the superexchange antiferromagnetism and the orbital-degenerate double-exchange ferromagnetism. Our results reveal the crucial role of Hund's rule coupling for the strongly correlated nature of the system and suggest that the iron-based superconductors are closer kin to manganites than cuprates in terms of their diverse magnetism and incoherent normal-state electron transport. This unified picture would be instrumental for exploring other exotic properties and the mechanism of superconductivity in this new class of superconductors.

cond-mat.supr-con↗

arXiv2010

Unconventional superconducting gap in underdoped cuprates

A generic theory of the quasi-particle superconducting gap in underdoped cuprates is derived in the strong coupling limit, and found to describe extremely well the experimental "second gap" in \textit{absolute scale}. In drastic contrast to the standard theories of Bogoliubov quasi-particle excitations, the quasi-particle gap is shown to originate from anomalous kinetic process, completely unrelated to the pairing strength. Furthermore, the $k$-dependence of the gap deviates significantly from the pure $d_{x^2-y^2}$-wave of the order parameter. Our study reveals a new paradigm for the nature of superconducting gap, and is expected to reconcile numerous apparent contradictions among existing experiments toward a more coherent understanding of high-temperature superconductivity.

cond-mat.supr-con↗

arXiv2010

Weak phase stiffness and mass divergence of superfluid in underdoped cuprates

Despite more than two decades of intensive investigations, the true nature of high temperature (high-$T_c$) superconductivity observed in the cuprates remains elusive to the researchers. In particular, in the so-called `underdoped' region, the overall behavior of superconductivity deviates $qualitatively$ from the standard theoretical description pioneered by Bardeen, Cooper and Schrieffer (BCS). Recently, the importance of phase fluctuation of the superconducting order parameter has gained significant support from various experiments. However, the microscopic mechanism responsible for the surprisingly soft phase remains one of the most important unsolved puzzles. Here, opposite to the standard BCS starting point, we propose a simple, solvable low-energy model in the strong coupling limit, which maps the superconductivity literally into a well-understood physics of superfluid in a special dilute bosonic system of local pairs of doped holes. In the prototypical material (La$_{1-δ}$Sr$_δ$)$_2$CuO$_4$, without use of any free parameter, a $d$-wave superconductivity is obtained for doping above $\sim 5.2\%$, below which unexpected incoherent $p$-wave pairs dominate. Throughout the whole underdoped region, very soft phases are found to originate from enormous mass enhancement of the pairs. Furthermore, a striking mass divergence is predicted that dictates the occurrence of the observed quantum critical point. Our model produces properties of the superfluid in good agreement with the experiments, and provides new insights into several current puzzles. Owing to its simplicity, this model offers a paradigm of great value in answering the long-standing challenges in underdoped cuprates.

cond-mat.supr-con↗

arXiv2010

Unfolding first-principles band structures

A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for a direct comparison with angular resolved photoemission spectroscopy experiments. With negligible computational expense via the use of Wannier functions, this simple method has great practical value in the studies of a wide range of materials containing impurities, vacancies, lattice distortions, or spontaneous long-range orders.

cond-mat.mtrl-sci↗

arXiv2010

Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO

Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of LDA+U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our computationally inexpensive framework gives detailed insights into the formation of tightly bound Frenkel excitons with reasonable accuracy. Specifically, a strong hybridization of multiple excitons is found to significantly modify the exciton properties. Furthermore, our study exposes a significant generic limitation of adiabatic approximation in TDDFT with hybrid functionals and in existing Bethe-Salpeter-equation approaches, advocating the necessity of strongly energy-dependent kernels in future development.

cond-mat.str-el↗