arXiv subjects

I. I. Mazin

Publications and source records attributed to I. I. Mazin.

At least 55 records · Page 3Linked to original sources

arXiv2018

Interplay of lattice, electronic and spin degrees of freedom in detwinned BaFe$_{2}$As$_{2}$: a Raman scattering study

We report results of Raman scattering experiments on twin-free BaFe$_{2}$As$_{2}$ with the main focus placed on understanding the influence of electronic and spin degrees of freedom on the lattice dynamics. In particular, we scrutinize the $E_g$ modes and the As $A_{1g}$ mode. Each of the two $E_g$ phonons in the tetragonal phase is observed to split into a $B_{2g}$ and a $B_{3g}$ mode upon entering the orthorhombic stripe-magnetic phase. The splitting amounts to approximately 10\,cm$^{-1}$ and less than 5\,cm$^{-1}$ for the low- and the high-energy $E_g$ mode, respectively. The detailed study of the fully symmetric As mode using parallel incident and outgoing photon polarizations along either the antiferromagnetic or the ferromagnetic Fe-Fe direction reveals an anisotropic variation of the spectral weight with the energy of the exciting laser indicating a polarization-dependent resonance effect. Along with the experiments we present results from density functional theory calculations of the phonon eigenvectors, the dielectric function, and the Raman tensor elements. The comparison of theory and experiment indicates that (i) orbital-selective electronic correlations are crucial to understand the lattice dynamics and (ii) all phonon anomalies originate predominantly from the magnetic ordering and the corresponding reconstruction of the electronic bands at all energies.

cond-mat.str-el↗

arXiv2018

Uncovering the mechanism of the impurity-selective Mott transition in paramagnetic V$_{2}$O$_{3}$

While the phase diagrams of the one- and multi-orbital Hubbard model have been well studied, the physics of real Mott insulators is often much richer, material dependent, and poorly understood. In the prototype Mott insulator V$_{2}$O$_{3}$, chemical pressure was initially believed to explain why the paramagnetic-metal to antiferromagnetic-insulator transition temperature is lowered by Ti doping while Cr doping strengthens correlations, eventually rendering the high-temperature phase paramagnetic insulating. However, this scenario has been recently shown both experimentally and theoretically to be untenable. Based on full structural optimization, we demonstrate via the charge self-consistent combination of density functional theory and dynamical mean-field theory that changes in the V$_{2}$O$_{3}$ phase diagram are driven by defect-induced local symmetry breakings resulting from dramatically different couplings of Cr and Ti dopants to the host system. This finding emphasizes the high sensitivity of the Mott metal-insulator transition to the local environment and the importance of accurately accounting for the one-electron Hamiltonian, since correlations crucially respond to it.

cond-mat.str-el↗

arXiv2018

Quantum oscillations and Dirac dispersion in the BaZnBi2 semimetal guaranteed by local Zn vacancy order

We have synthesized single crystals of Dirac semimetal candidates AZnBi2 with A=Ba and Sr. In contrast to A=Sr, the Ba material displays a novel local Zn vacancy ordering, which makes the observation of quantum oscillations in out-of-plane magnetic fields possible. As a new Dirac semimetal candidate, BaZnBi2 exhibits small cyclotron electron mass, high quantum mobility, and non-trivial Berry phases. Three Dirac dispersions are observed by ARPES and identified by first- principles band-structure calculations. Compared to AMn(Bi/Sb)2 systems which host Mn magnetic moments, BaZnBi2 acts as non-magnetic analogue to investigate the intrinsic properties of Dirac fermions in this structure family.

cond-mat.str-el↗

arXiv2018

Double Indirect Interlayer Exciton in a MoSe2/WSe2 van der Waals Heterostructure

An emerging class of semiconductor heterostructures involves stacking discrete monolayers such as the transition metal dichalcogenides (TMDs) to form van der Waals heterostructures. In these structures, it is possible to create interlayer excitons (ILEs), spatially indirect, bound electron-hole pairs with the electron in one TMD layer and the hole in an adjacent layer. We are able to clearly resolve two distinct emission peaks separated by 24 meV from an ILE in a MoSe2/WSe2 heterostructure fabricated using state-of-the-art preparation techniques. These peaks have nearly equal intensity, indicating they are of common character, and have opposite circular polarizations when excited with circularly polarized light. Ab initio calculations successfully account for these observations - they show that both emission features originate from excitonic transitions that are indirect in momentum space, are split by spin-orbit coupling, and that including interlayer hybridization is essential in correctly describing the ILE transition. Although well separated in momentum space, we find that in real space the electron has significant weight in both the MoSe2 and WSe2 layers, contrary to the commonly assumed model. This is a significant consideration for understanding the static and dynamic properties of TMD heterostructures.

cond-mat.mtrl-sci↗

arXiv2018

Weak doping dependence of the antiferromagnetic coupling between nearest-neighbor Mn$^{2+}$ spins in (Ba$_{1-x}$K$_x$)(Zn$_{1-y}$Mn$_y$)$_2$As$_2$

Dilute magnetic semiconductors (DMS) are nonmagnetic semiconductors doped with magnetic transition metals. The recently discovered DMS material (Ba$_{1-x}$K$_{x}$)(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ offers a unique and versatile control of the Curie temperature, $T_{\mathrm{C}}$, by decoupling the spin (Mn$^{2+}$, $S=5/2$) and charge (K$^{+}$) doping in different crystallographic layers. In an attempt to describe from first-principles calculations the role of hole doping in stabilizing ferromagnetic order, it was recently suggested that the antiferromagnetic exchange coupling $J$ between the nearest-neighbor Mn ions would experience a nearly twofold suppression upon doping 20\% of holes by potassium substitution. At the same time, further-neighbor interactions become increasingly ferromagnetic upon doping, leading to a rapid increase of $T_{\mathrm{C}}$. Using inelastic neutron scattering, we have observed a localized magnetic excitation at about 13 meV, associated with the destruction of the nearest-neighbor Mn-Mn singlet ground state. Hole doping results in a notable broadening of this peak, evidencing significant particle-hole damping, but with only a minor change in the peak position. We argue that this unexpected result can be explained by a combined effect of superexchange and double-exchange interactions.

cond-mat.mtrl-sci↗

arXiv2017

Microscopic theory of magnetic detwinning in iron-based superconductors with large-spin rare earths

Detwinning of magnetic (nematic) domains in Fe-based superconductors has so far only been obtained through mechanical straining, which considerably perturbs the ground state of these materials. The recently discovered non-mechanical detwinning in EuFe$_{2}$As$_{2}$ by ultra-low magnetic fields offers an entirely different, non-perturbing way to achieve the same goal. However, this way seemed risky due to the lack of a microscopic understanding of the magnetically driven detwinning. Specifically, the following issues remained unexplained: (i) ultra-low value of the first detwinning field of $\sim$0.1$\,$T, two orders of magnitude below that of BaFe$_{2}$As$_{2}$, (ii) reversal of the preferential domain orientation at $\sim$1$\,$T, and restoration of the low-field orientation above 10$-$15$\,$T. In this paper, we present, using published as well as newly measured data, a full theory that quantitatively explains all the observations. The key ingredient of this theory is a biquadratic coupling between Fe and Eu spins, analogous to the Fe-Fe biquadratic coupling that drives the nematic transition in this family of materials.

cond-mat.str-el↗

arXiv2017

Detecting sign-changing superconducting gap in LiFeAs using quasiparticle interference

Using a realistic ten-orbital tight-binding model Hamiltonian fitted to the angle-resolved photoemission (ARPES) data on LiFeAs, we analyze the temperature, frequency, and momentum dependencies of quasiparticle interference (QPI) to identify gap sign changes in a qualitative way, following our original proposal [Phys. Rev. B 92, 184513 (2015)]. We show that all features present for the simple two-band model for the sign-changing $s_{+-}$-wave superconducting gap employed previously are still present in the realistic tight-binding approximation and gap values observed experimentally. We discuss various superconducting gap structures proposed for LiFeAs, and identify various features of these superconducting gaps functions in the quasiparticle interference patterns. On the other hand, we show that it will be difficult to identify the more complicated possible sign structures of the hole pocket gaps in LiFeAs, due to the smallness of the pockets and the near proximity of two of the gap energies.

cond-mat.supr-con↗

arXiv2017

Competition between spin-orbit coupling, magnetism, and dimerization in the honeycomb iridates: $α$-Li$_{2}$IrO$_{3}$ under pressure

Single-crystal x-ray diffraction studies with synchrotron radiation on the honeycomb iridate $α$-Li$_{2}$IrO$_{3}$ reveal a pressure-induced structural phase transition with symmetry lowering from monoclinic to triclinic at a critical pressure of $P_{c}$ = 3.8 GPa. According to the evolution of the lattice parameters with pressure, the transition mainly affects the $ab$ plane and thereby the Ir hexagon network, leading to the formation of Ir--Ir dimers. These observations are independently predicted and corroborated by our \textit{ab initio} density functional theory calculations where we find that the appearance of Ir--Ir dimers at finite pressure is a consequence of a subtle interplay between magnetism, correlation, spin-orbit coupling, and covalent bonding. Our results further suggest that at $P_{c}$ the system undergoes a magnetic collapse. Finally we provide a general picture of competing interactions for the honeycomb lattices $A_{2}$$M$O$_{3}$ with $A$= Li, Na and $M$ = Ir, Ru.

cond-mat.str-el↗

arXiv2017

Frustration-driven C4 symmetric orders in a hetero-structured iron-based superconductor

A subtle balance between competing interactions in strongly correlated systems can be easily tipped by additional interfacial interactions in a heterostructure. This often induces exotic phases with unprecedented properties, as recently exemplified by high-Tc superconductivity in FeSe monolayer on the nonmagnetic SrTiO3. When the proximity-coupled layer is magnetically active, even richer phase diagrams are expected in iron-based superconductors (FeSCs), which however has not been explored due to the lack of a proper material system. One promising candidate is Sr2VO3FeAs, a naturally-assembled heterostructure of a FeSC and a Mott-insulating vanadium oxide. Here, using high-quality single crystals and high-accuracy 75As and 51V nuclear magnetic resonance (NMR) measurements, we show that a novel electronic phase is emerging in the FeAs layer below T0 ~ 155 K without either static magnetism or a crystal symmetry change, which has never been observed in other FeSCs. We find that frustration of the otherwise dominant Fe stripe and V Neel fluctuations via interfacial coupling induces a charge/orbital order with C4-symmetry in the FeAs layers, while suppressing the Neel antiferromagnetism in the SrVO3 layers. These findings demonstrate that the magnetic proximity coupling is effective to stabilize a hidden order in FeSCs and, more generally, in strongly correlated heterostructures.

cond-mat.supr-con↗

arXiv2017

Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr$_{2}$RuO$_{4}$

Sr$_2$RuO$_4$ is the best candidate for spin-triplet superconductivity, an unusual and elusive superconducting state of fundamental importance. In the last three decades Sr$_2$RuO$_4$ has been very carefully studied and despite its apparent simplicity when compared with strongly correlated high-$T_{c}$ cuprates, for which the pairing symmetry is understood, there is no scenario that can explain all the major experimental observations, a conundrum that has generated tremendous interest. Here we present a density-functional based analysis of magnetic interactions in Sr$_{2}$RuO$_{4}$ and discuss the role of magnetic anisotropy in its unconventional superconductivity. Our goal is twofold. First, we access the possibility of the superconducting order parameter rotation in an external magnetic field of 200 Oe, and conclude that the spin-orbit interaction in this material is several orders of magnitude too strong to be consistent with this hypothesis. Thus, the observed invariance of the Knight shift across $T_{c}$ has no plausible explanation, and casts doubt on using the Knight shift as an ultimate litmus paper for the pairing symmetry. Second, we propose a quantitative double-exchange-like model for combining itinerant fermions with an anisotropic Heisenberg magnetic Hamiltonian. This model is complementary to the Hubbard-model-based calculations published so far, and forms an alternative framework for exploring superconducting symmetry in Sr$_{2}$RuO$_{4}.$ As an example, we use this model to analyze the degeneracy between various $p-$triplet states in the simplest mean-field approximation, and show that it splits into a single and two doublets with the ground state defined by the competition between the "Ising" and "compass" anisotropic terms.

cond-mat.supr-con↗

arXiv2017

Spin-orbit driven Peierls transition and possible exotic superconductivity in CsW$_{2}$O$_{6}$

We study \textit{ab initio} a pyrochlore compound, CsW$_{2}$O$_{6}$, which exhibits a yet unexplained metal-insulator transition. We find that (1) the reported low-$T$ structure is likely inaccurate and the correct structure has a twice larger cell; (2) the insulating phase is not of a Mott or dimer-singlet nature, but a rare example of a 3D Peierls transition, with a simultaneous condensation of three density waves; (3) spin-orbit interaction plays a crucial role, forming well-nested bands. The high-$T$ (HT) phase, if stabilized, could harbor a unique $e_{g}+ie_{g}$ superconducting state that breaks the time reversal symmetry, but is not chiral. This state was predicted in 1999, but never observed. We speculate about possible ways to stabilize the HT phase while keeping the conditions for superconductivity.

cond-mat.supr-con↗

arXiv2016

Non-trivial role of interlayer cation states in iron-based superconductors

Unconventional superconductivity in iron pnictides and chalcogenides has been suggested to be controlled by the interplay of low-energy antiferromagnetic spin fluctuations and the particular topology of the Fermi surface in these materials. Based on this premise, one would also expect the large class of isostructural and isoelectronic iron germanide compounds to be good superconductors. As a matter of fact, they, however, superconduct at very low temperatures or not at all. In this work we establish that superconductivity in iron germanides is suppressed by strong ferromagnetic tendencies, which surprisingly do not originate from changes in bond-angles or -distances with respect to iron pnictides and chalcogenides, but are due to changes in the electronic structure in a wide range of energies happening upon substitution of atom species (As by Ge and the corresponding spacer cations). Our results indicate that superconductivity in iron-based materials may not always be fully understood based on $d$ or $dp$ model Hamiltonians only.

cond-mat.supr-con↗

arXiv2016

Double stage nematic bond-ordering above double stripe magnetism: application to BaTi$_2$Sb$_2$O

Spin-driven nematicity, or the breaking of the point-group symmetry of the lattice without long-range magnetic order, is clearly quite important in iron-based superconductors. From a symmetry point of view, nematic order can be described as a coherent locking of spin fluctuations in two interpenetrating Néel sublattices with ensuing nearest-neighbor bond order and an absence of static magnetism. Here, we argue that the low-temperature state of the recently discovered superconductor BaTi$_2$Sb$_2$O is a strong candidate for a more exotic form of spin-driven nematic order, in which fluctuations occurring in four Néel sublattices promote both nearest- and next-nearest neighbor bond order. We develop a low-energy field theory of this state and show that it can have, as a function of temperature, up to two separate bond-order phase transitions -- namely, one that breaks rotation symmetry and one that breaks reflection and translation symmetries of the lattice. The resulting state has an orthorhombic lattice distortion, an intra-unit-cell charge density wave, and no long-range magnetic order, all consistent with reported measurements of the low-temperature phase of BaTi$_2$Sb$_2$O. We then use density functional theory calculations to extract exchange parameters to confirm that the model is applicable to BaTi$_2$Sb$_2$O.

cond-mat.str-el↗

arXiv2016

Spectroscopic signatures of molecular orbitals on a honeycomb lattice

A tendency to form benzene-like molecular orbitals has been recently shown to be a common feature of the $4d$ and $5d$ transition metal oxides with a honeycomb lattice. This tendency competes with other interactions such as the spin-orbit coupling and Hubbard correlations, and can be partially or completely suppressed. In the calculations, SrRu$_{2}$O$_{6}$ presents the cleanest, so far, case of well-formed molecular orbitals, however, direct experimental evidence for or against this proposition has been missing. In this paper, we show that combined photoemission and optical studies can be used to identify molecular orbitals in SrRu$_{2}$O$_{6}$. Symmetry-driven election selection rules suppress optical transitions between certain molecular orbitals, while photoemission and inverse photoemission measurements are insensitive to them. Comparing the photoemission and optical conductivity spectra one should be able to observe clear signatures of molecular orbitals.

cond-mat.str-el↗

arXiv2016

Robust determination of superconducting gap sign changes via quasiparticle interference

Phase-sensitive measurements of the superconducting gap in Fe-based superconductors have proven more difficult than originally anticipated. While quasiparticle interference (QPI) measurements based on scanning tunneling spectroscopy are often proposed as defnitive tests of gap structure, the analysis typically relies on details of the model employed. Here we point out that the temperature dependence of momentum-integrated QPI data can be used to identify gap sign changes in a qualitative way, and present an illustration for $s_{\pm}$ and $s_{++}$ states in a system with typical Fe-pnictide Fermi surface.

cond-mat.supr-con↗

arXiv2015

The monoclinic crystal structure of $α$-RuCl$_3$ 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.

cond-mat.str-el↗

arXiv2015

Paramagnetism in the kagome compounds (Zn,Mg,Cd)Cu$_{3}$(OH)$_{6}$Cl$_{2}$

Frustrated magnetism on the kagome lattice has been a fertile ground for rich and fascinating physics, ranging from experimental evidence of a spin liquid to theoretical predictions of exotic superconductivity. Among experimentally realized spin-$\frac{1}{2}$ kagome magnets, herbertsmithite, kapellasite, and haydeeite [(Zn,Mg)Cu$_{3}$(OH)$_{6}$Cl$_{2}$] are all well described by a three-parameter Heisenberg model, but they exhibit distinctly different physics. We address the problem using a pseudofermion functional renormalization-group approach and analyze the low-energy physics in the experimentally accessible parameter range. Our analysis places kapellasite and haydeeite near the boundaries between magnetically ordered and disordered phases, implying that slight modifications could dramatically affect their magnetic properties. Inspired by this, we perform \textit{ab initio} density functional theory calculations of (Zn,Mg,Cd)Cu$_{3}$ (OH)$_{6}$Cl$_{2}$ at various pressures. Our results suggest that by varying pressure and composition one can traverse a paramagnetic regime between different magnetically ordered phases.

cond-mat.str-el↗

arXiv2015

Localized itinerant electrons and unique magnetic properties of SrRu2O6

SrRu2O6 has unique magnetic properties. It is characterized by a very high Néel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First principles calculations show that only an ideal Neel ordering in the Ru plane is possible, with no other metastable magnetic solutions, and, highly unusually, yield dielectric gaps for both antiferromagnetic and nonmagnetic states. We demonstrate that this strange behavior is the result of the formation of very specific electronic objects, recently suggested for a geometrically similar Na2IrO3 compound, whereby each electron is well localized on a particular Ru6 hexagon, and completely delocalized over the corresponding six Ru sites, thus making the compound $both$ strongly localized and highly itinerant.

cond-mat.str-el↗