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High-fidelity contact pseudopotentials and p-wave superconductivity

We develop ultratransferable pseudopotentials for the contact interaction that are 100 times more accurate than contemporary approximations. The pseudopotential offers scattering properties very similar to the contact potential, has a smooth profile to accelerate numerics by a factor of up to 4,000, and, for positive scattering lengths, does not support an unwanted bound state. We demonstrate these advantages in a Diffusion Monte Carlo study of fermions with repulsive interactions, delivering the first numerical evidence for the formation of a p-wave superconducting state.

cond-mat.quant-gas↗

Tree tensor network state study of the ionic-neutral curve crossing of LiF

We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, thus for quantum chemical applications the computational cost could be significantly smaller than that of previous attempts using the density matrix renormalization group (DMRG) method. Optimization of the tensor network topology and localization of the avoided crossing are discussed in terms of entanglement.

physics.chem-ph↗

On Static and Dynamic Properties of Solitons in Low-Dimensional Systems

The cross section for scattering of x-rays by solitons is calculated. The authors consider solitons corresponding to the formation of a kink in a system of adatoms on the surface of a substrate, or of a crowdion in a chain of atoms in a crystal that are described by the sine-Gordon equation. It is shown that investigation of the x-ray scattering makes it possible to obtain information about the static and dynamic properties of the solitons.

cond-mat.str-el↗

Observation of a Zeeman Induced Lifshitz Transition in URu2Si2

High resolution longitudinal sound velocity measurements in a magnetic field performed at T tending to zero in URu2Si2 reveal a second signature at a field BLT in addition to the step change in velocity expected at the superconducting upper critical field, Bc2. Characteristic Fermi surface related magneto-acoustic quantum oscillations (MAQO) emerge beyond the field BLT at a frequency ~160 T for B||a-axis. Measurements performed with B oriented at various angles between the a and c-axes reveal an anisotropy for BLT nearly identical to that of BC2 suggesting similarity of the electron states involved in both the transitions. Given the observed frequency of ~160 T in the MAQO the transition is most likely related to the emergence of the \ηFermi surface in URu2Si2 (Lifshitz transition).

cond-mat.str-el↗

Ground-state Riemannian metric, cyclic quantum distance, and the quantum criticality in an inhomogeneous Ising spin chain

We investigate the ground-state Riemannian metric and the cyclic quantum distance of an inhomogeneous quantum Ising spin-1/2 chain in a transverse field. This model can be diagonalized by using a general canonical transformation to the fermionic Hamiltonian mapped from the spin system. The ground-state Riemannian metric is derived exactly on a parameter manifold ring $S^1$, which is introduced by performing a gauge transformation to the spin Hamiltonian through a twist operator. The ground-state cyclic quantum distance and the second derivative of the ground-state energy are studied in different inhomogeneous exchange coupling parameter region. Particularly, we show that the quantum ferromagnetic phase in the uniform Ising chain can be characterized by an invariant cyclic quantum distance with a constant ground-state Riemannian metric, and this metric will rapidly decay to zero in the paramagnetic phase.

cond-mat.str-el↗

An Exact Solution of the PPP Model for Correlated Electronic States of Tetracene and Substituted Tetracene

Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also studied the donor/acceptor (D/A) substituted tetracenes with D and A groups placed symmetrically about the long axis of the molecule. In these cases, by exploiting a new symmetry, which is a combination of $C_2$ symmetry and electron-hole symmetry, we are able to obtain their low-lying states. In the case of substituted tetracene, we find that optically allowed one-photon excitation gaps reduce with increasing D/A strength, while the lowest singlet-triplet gap is only weakly affected. In all the systems we have studied, the excited singlet state, $S_1$ is at more than twice the energy of the lowest triplet state and the second triplet is very close to $S_1$ state. Thus donor-acceptor substituted tetracene could be a good candidate in photo-voltaic device application as it satisfies energy criteria for singlet fission. We have also obtained the model exact second harmonic generation (SHG) coefficients using correction vector method and we find that the SHG responses increase with the increase in D/A strength.

cond-mat.str-el↗

Spin-polaron band of heavy carriersin the heavy-fermion ferromagnetic superconductor UGe2

In strongly correlated materials, cooperative behavior of the electrons causes a variety of quantum ordered states that may, in some cases, coexist. It has long been believed, however, that such coexistence among ferromagnetic ordering, superconductivity and heavy-fermion behavior is impossible, as the first supports parallel spin alignment while the conventional understanding of the latter two phenomena assumes spin-singlet or anti-parallel spins. This understanding has recently been challenged by an increasing number of observations in uranium systems (UGe2, URhGe, UIr and UCoGe) in which superconductivity is found within a ferromagnetic state and, more fundamentally, both ordering phenomena are exhibited by the same set of heavy 5f electrons. Since the coexistence of superconductivity and ferromagnetism is at odds with the standard theory of phonon-mediated spin-singlet superconductivity, it requires an alternative pairing mechanism, in which electrons are bound into spin-triplet pairs by spin fluctuations. Within the heavy-fermion scenario, this alternative mechanism assumes that the magnetism has a band character and that said band forms from heavy quasiparticles composed of f electrons. This band is expected to be responsible for all three phenomena although its nature and the nature of those heavy quasiparticles still remains unclear. Here we report spectroscopic evidence for the formation in UGe2 of subnanometer-sized spin polarons whose dynamics we follow into the paramagnetic and ferromagnetic phases. These spin polarons behave as heavy carriers and thus may serve as heavy quasiparticles made of 5f electrons; once coherence is established, they form a narrow spin-polaron band which thus provides a natural reconciliation of itinerant ferromagnetism with spin-triplet superconductivity and heavy-fermion behavior.

cond-mat.str-el↗

Coulomb Pairing and Double Photoionization in Aromatic Hydrocarbons

Recently reported anomalies in the double-photonionization spectra of the aromatic molecules partially deuterated benzene, naphthalene, anthracene, pentacene, azulene, phenanthrene, pyrene and coronene are attributed to Coulomb-pair resonances of pi electrons. The properties of the resonance in benzene are investigated in detail. The linear behavior in the 2+/1+ ion ratio above the resonance is attributed to a two-electron transition associated with excitation from the ground state to a two-electron continuum. A similar explanation accounts for the linear behavior seen in the pentagonal rings pyrrole, furan, selenophene and thiophene which do not display resonance peaks.

cond-mat.str-el↗

Electronic momentum redistribution along bond axes of Fe and Ni

We discuss the momentum redistribution along nearest and next nearest neighbour bond axes of Fe and Ni, using the Shannon entropy formula. We find that within the combined Density Functional and Dynamical Mean Field Theory weight redistribution takes place towards lower momenta as a function of the local Coulomb parameter U . This effect is more pronounced for Fe than Ni.

cond-mat.str-el↗

Nonequilibrium transport in a quantum dot attached to a Majorana bound state

We investigate theoretically nonequilibrium quantum transport in a quantum dot attached to a Majorana bound state. Our approach is based on the Keldysh Green's function formalism, which allows us to investigate the electric current continuously from the zero-bias limit up to the large bias regime. In particular, our findings fully agree with previous results in the literature that calculate transport using linear response theory (zero-bias) or the master equation (high bias). Our $I-V$ curves reveal a characteristic slope given by $I=(G_{0}/2)V$ in linear response regime, where $G_0$ is the ballistic conductance $e^{2}/h$ as predicted in Phys. Rev. B 84, 201308(R) (2011). Deviations from this behavior is also discussed when the dot couples asymmetrically to both left and right leads. The differential conductance obtained from the left or the right currents can be larger or smaller than $G_{0}/2$ depending on the strength of the coupling asymmetry. In particular, the standard conductance derived from the Landauer-Büttiker equation in linear response regime does not agree with the full nonequilibrium calculation, when the two leads couple asymmetrically to the quantum dot. We also compare the current through the quantum dot coupled to a regular fermionic (RF) zero-mode or to a Majorana bound state (MBS). The results differ considerably for the entire bias voltage range analyzed. Additionally, we observe the formation of a plateau in the characteristic $I-V$ curve for intermediate bias voltages when the dot is coupled to a MBS. Thermal effects are also considered. We note that when the temperature of the reservoirs is large enough both RF and MBS cases coincide for all bias voltages.

cond-mat.str-el↗

The vortex state (A-phase) of helimagnets Fe0.5Co0.5Si, MnSi, FeGe, as a continuous distribution of the dislocation density in the magnetic sublattice

In this paper we propose to describe the deformed state of a helimagnet in the magnetic field (A-phase) with a pair of variables: the order parameter which characterizes the magnetic density and the tensor of distortion. Such description corresponds to discontinuities in the magnetic sublattice of the helimagnet accompanied by appearance of dislocations. It is shown that the phase diagram we found for the helimagnet is analogous to the phase diagram of the superconductors of second kind in the magnetic field, where the A-phase is a counterpart of the superconducting mixed state with the Abrikosov vortices.

cond-mat.other↗

Magnetostructural and magnetocaloric properties of bulk LaCrO3 system

We studied the magnetic properties of bulk LaCrO3; a GdFeO3-type distorted perovskite, with a predominant antiferromagnetic phase transition at ~ 290 K. The bulk LaCrO3 exhibits intrinsic weak ferromagnetism at room temperature, which may arise due to the tilting of CrO6 octahedra, resulting in a non-zero net magnetic moment, as confirmed from the magnetization measurements. A broad magnetically-induced entropy change (-ΔS) is observed with the maximum at 290 K, close to room temperature in LaCrO3 system.

cond-mat.str-el↗

Superconducting properties and electronic structure of NaBi

Resistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJmol-1K-2, 0.78, and 140 K respectively. The calculated electron-phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence length are found to be 250 Oe and 115 nm, respectively. Electronic structure calculations show NaBi to be a good metal, in agreement with the experiments; the px and py orbitals of Bi dominate the electronic states at the Fermi Energy.

cond-mat.str-el↗

Ba(Zn1-2xMnxCox)2As2: A Bulk Form Diluted Magnetic Semiconductor with n-type Carriers

We report the synthesis and characterization of bulk form diluted magnetic semiconductors Ba(Zn1-2xMnxCox)2As2 (0 <= x <= 0.15) with a crystal structure identical to that of 122-type Fe-based superconductors. Mn and Co co-doping into the parent compound BaZn2As2 results in a ferromagnetic ordering below TC ~ 80 K. Hall effect measurements indicate that the carrier are n-type with the density of ~10^17/cm3. The common crystal structure and excellent lattice matching between the p-type ferromagnetic (Ba1-yKy)(Zn1-xMnx)2As2, the n-type ferromagnetic Ba(Zn1-2xMnxCox)2As2, the antiferrmagnetic BaMn2As2 and the superconducting Ba(Fe1-xCox)2As2 systems make it possible to make various junctions between these systems through the As layer.

cond-mat.str-el↗

A reentrant phenomenon in magnetic and dielectric properties of Dy2BaNiO5 and an intriguing influence of external magnetic field

We report that the spin-chain compound Dy2BaNiO5 recently proven to exhibit magnetoelectric coupling below its Neel temperature (T_N) of 58 K, exhibits strong frequency-dependent behavior in ac magnetic susceptibility and complex dielectric properties at low temperatures (<10K), mimicking 'reentrant' multiglass phenomenon. Such a behavior is not known among undoped compounds. A new finding in the field of multiferroics is that the characteristic magnetic feature at such low temperatures moves towards higher temperatures in the presence of a magnetic-field (H), whereas the corresponding dielectric feature shifts towards lower temperatures with H, unlike the situation near T_N. This observation indicates that the alignment of spins by external magnetic fields tends to inhibit glassy-like slow electric-dipole dynamics, at least in this system, possibly arising from peculiarities in the magnetic structure.

cond-mat.str-el↗

Nonequilibrium sum rules for the Holstein model

We derive frequency moment sum rules for the retarded electronic Green's function and self-energy of the Holstein model for both equilibrium and nonequilibrium cases. We also derive sum rules for the phonon propagator in equilibrium and nonequilibrium. These sum rules allow one to benchmark nonequilibrium calculations and help with interpreting the behavior of electrons driven out of equilibrium by an applied electric field. We exactly evaluate the sum rules when the system is in the atomic limit. We also discuss the application of these sum rules to pump/probe experiments like time-resolved angle-resolved photoemission spectroscopy.

cond-mat.str-el↗

Lefschetz thimble Monte Carlo for many body theories: application to the repulsive Hubbard model away from half filling

Recently, a new method, based on stochastic integration on the surfaces of steepest descent of the action, was introduced to tackle the sign problem in quantum field theories. We show how this method can be used in many body theories to perform fully non-perturbative calculations of quantum corrections about mean field solutions. We discuss an explicit algorithm for implementing our method, and present results for the repulsive Hubbard model away from half-filling at intermediate temperatures. Our results are consistent with those from the recent state of the art cluster dynamical mean field theory calculations.

cond-mat.str-el↗