arXiv subjects

M. D. Johannes

Publications and source records attributed to M. D. Johannes.

At least 19 recordsLinked to original sources

arXiv2021

Prediction of unconventional magnetism in doped FeSb2

It is commonly believed that in typical collinear antiferromagnets, with no net magnetization, the energy bands are spin-(Kramers-degenerate. The opposite case is usually associated with a global time-reversal symmetry breaking (e.g., via ferro(i)magnetism), or with the spin-orbit interaction is combined with the broken spatial inversion symmetry. Recently, another type of spin splitting was demonstrated to emerge in some fully compensated by symmetry, nonrelativistic, collinear magnets, and not even necessarily non-centrosymmetric. These materials feature non-zero spin density staggered not only in real, but also in momentum space. This duality results in a combination of characteristics typical of ferro- and antiferromagnets. Here we discuss this novel concept in application to a well-known semiconductor, FeSb2, and predict that upon certain alloying it becomes magnetic, and features such magnetic duality. The calculated energy bands split antisymmetrically with respect to spin degenerate nodal surfaces (and not nodal points, as in the case of spin-orbit splitting. This combination of a large (0.2 eV) spin splitting, compensated net magnetization and metallic ground-state, and a particular magnetic easy axis generate a large anomalous Hall conductivity (~150 S/cm) and a sizable magneto-optical Kerr effect, all deemed to be hallmarks of nonzero net magnetization. We identify a large contribution to the anomalous response originating from the spin-orbit interaction gapped anti-Kramers nodal surfaces, a mechanism distinct from the nodal lines and Weyl {\it points} in ferromagnets.

cond-mat.mtrl-sci↗

arXiv2021

$f$-electron hybridised metallic Fermi surface in magnetic field-induced metallic YbB$_{12}$

The nature of the Fermi surface observed in the recently discovered family of unconventional insulators starting with SmB$_6$ and subsequently YbB$_{12}$ is a subject of intense inquiry. Here we shed light on this question by comparing quantum oscillations between the high magnetic field-induced metallic regime in YbB$_{12}$ and the unconventional insulating regime. In the field-induced metallic regime beyond 47 T, we find prominent quantum oscillations in the contactless resistivity characterised by multiple frequencies up to at least 3000 T and heavy effective masses up to at least 17 $m_\text{e}$, characteristic of an $f$-electron hybridised metallic Fermi surface. The growth of quantum oscillation amplitude at low temperatures in electrical transport and magnetic torque in insulating YbB$_{12}$ is closely similar to the Lifshitz-Kosevich low temperature growth of quantum oscillation amplitude in field-induced metallic YbB$_{12}$, pointing to an origin of quantum oscillations in insulating YbB$_{12}$ from in-gap neutral low energy excitations. The field-induced metallic regime of YbB$_{12}$ is characterised by more Fermi surface sheets of heavy quasiparticle effective mass that emerge in addition to the heavy Fermi surface sheets yielding multiple quantum oscillation frequencies below 1000 T observed in both insulating and metallic regimes. We thus observe a heavy multi-component Fermi surface in which $f$-electron hybridisation persists from the unconventional insulating to the field-induced metallic regime of YbB$_{12}$, which is in distinct contrast to the unhybridised conduction electron Fermi surface observed in the case of the unconventional insulator SmB$_6$. Our findings require a different theoretical model of neutral in-gap low energy excitations in which the $f$-electron hybridisation is retained in the case of the unconventional insulator YbB$_{12}$.

cond-mat.str-el↗

arXiv2019

Origin of the butterfly magnetoresistance in a Dirac nodal-line system

We report a study on the magnetotransport properties and on the Fermi surfaces (FS) of the ZrSi(Se,Te) semimetals. Density Functional Theory (DFT) calculations, in absence of spin orbit coupling (SOC), reveal that both the Se and the Te compounds display Dirac nodal lines (DNL) close to the Fermi level $\varepsilon_F$ at symmorphic and non-symmorphic positions, respectively. We find that the geometry of their FSs agrees well with DFT predictions. ZrSiSe displays low residual resistivities, pronounced magnetoresistivity, high carrier mobilities, and a butterfly-like angle-dependent magnetoresistivity (AMR), although its DNL is not protected against gap opening. As in Cd$_3$As$_2$, its transport lifetime is found to be 10$^2$ to 10$^3$ times larger than its quantum one. ZrSiTe, which possesses a protected DNL, displays conventional transport properties. Our evaluation indicates that both compounds most likely are topologically trivial. Nearly angle-independent effective masses with strong angle dependent quantum lifetimes lead to the butterfly AMR in ZrSiSe.

cond-mat.str-el↗

arXiv2016

Two-dimensional superconductivity in a bulk single-crystal

Both Nb$_3$Pd$_x$Se$_7$ and Ta$_4$Pd$_3$Te$_{16}$ crystallize in a monoclinic point group while exhibiting superconducting transition temperatures as high as $T_c\sim 3.5$ and $\sim 4.7 $ K, respectively. Disorder was claimed to lead to the extremely large upper critical fields ($H_{c2}$) observed in related compounds. Despite the presence of disorder and heavier elements, $H_{c2}$s in Ta$_4$Pd$_3$Te$_{16}$ are found to be considerably smaller than those of Nb$_3$Pd$_x$Se$_7$ while displaying an anomalous, non-saturating linear dependence on temperature $T$ for fields along all three crystallographic axes. In contrast, crystals of the latter compound displaying the highest $T_c$s display $H_{c2}\propto (1-T/T_c)^{1/2}$, which in monolayers of transition metal dichalcogenides is claimed to be evidence for an Ising paired superconducting state resulting from strong spin-orbit coupling. This anomalous $T$-dependence indicates that the superconducting state of Nb$_3$Pd$_x$Se$_7$ is quasi-two-dimensional in nature. This is further supported by a nearly divergent anisotropy in upper-critical fields, i.e. $γ= H_{c2}^{b}/H_{c2}^{a^{\prime}}$, upon approaching $T_c$. Hence, in Nb$_3$Pd$_x$Se$_7$ the increase of $T_c$ correlates with a marked reduction in electronic dimensionality as observed, for example, in intercalated FeSe. For the Nb compound, Density functional theory (DFT) calculations indicate that an increase in the external field produces an anisotropic orbital response, with especially strong polarization at the Pd sites when the field is perpendicular to their square planar environment. Therefore, DFT suggests the field-induced pinning of the spin to the lattice as a possible mechanism for decoupling the superconducting planes. Overall, our observations represent further evidence for unconventional superconductivity in the Pd chalcogenides.

cond-mat.supr-con↗

arXiv2015

Unconventional Fermi surface in an insulating state

Insulators occur in more than one guise, a recent finding was a class of topological insulators, which host a conducting surface juxtaposed with an insulating bulk. Here we report the observation of an unusual insulating state with an electrically insulating bulk that simultaneously yields bulk quantum oscillations with characteristics of an unconventional Fermi liquid. We present quantum oscillation measurements of magnetic torque in high purity single crystals of the Kondo insulator SmB6, which reveal quantum oscillation frequencies characteristic of a large three-dimensional conduction electron Fermi surface similar to the metallic rare earth hexaborides such as PrB6 and LaB6. The quantum oscillation amplitude strongly increases at low temperatures, appearing strikingly at variance with conventional metallic behaviour.

cond-mat.str-el↗

arXiv2014

What superconducts in sulfur hydrides under pressure, and why

The recent discovery of superconductivity at 190~K in highly compressed H$_{2}$S is spectacular not only because it sets a record high critical temperature, but because it does so in a material that appears to be, and we argue here that it is, a conventional strong-coupling BCS superconductor. Intriguingly, superconductivity in the observed pressure and temperature range was predicted theoretically in a similar compound H$_{3}$S. Several important questions about this remarkable result, however, are left unanswered: (1) Does the stoichiometry of the superconducting compound differ from the nominal composition, and could it be the predicted H$_{3}$S compound? (2) Is the physical origin of the anomalously high critical temperature related only to the high H phonon frequencies, or does strong electron-ion coupling play a role? We show that at experimentally relevant pressures H$_2$S is unstable, decomposing into H$_3$S and S, and that H$_3$S has a record high $T_c$ due to its covalent bonds driven metallic. The main reason for this extraordinarily high $T_c$ in H$_3$S as compared with MgB$_2$, another compound with a similar superconductivity mechanism, is the high vibrational frequency of the much lighter H atoms.

cond-mat.supr-con↗

arXiv2013

Small and nearly isotropic hole-like Fermi surfaces in LiFeAs detected through de Haas van Alphen-effect

LiFeAs is unique among the arsenic based Fe-pnictide superconductors because it is the only nearly stoichiometric compound which does not exhibit magnetic order. This is at odds with electronic structure calculations which and a very stable magnetic state and predict cylindrical hole- and electron-like Fermi surface sheets whose geometry suggests spin uctuations and a possible instability toward long-range ordering at the nesting vector. In fact, a complex magnetic phase-diagram is indeed observed in the isostructural NaFeAs compound. Previous angle resolved photoemission (ARPES) experiments revealed the existence of both hole and electron-like surfaces, but with rather distinct cross-sectional areas and an absence of the nesting that is thought to underpin both magnetic order and superconductivity in the pnictide family of superconductors. These ARPES observations were challenged by subsequent de Haas van Alphen (dHvA) measurements which detected a few, electron like Fermi surface sheets in rough agreement with the original band calculations. Here, we show a detailed dHvA study unveiling additional, small and nearly isotropic Fermi surface sheets in LiFeAs single crystals, which ought to correspond to hole-like orbits, as previously observed by ARPES. Therefore, our results conciliate the apparent discrepancy between ARPES and the previous dHvA results5. The small size of these Fermi surface pockets suggests a prominent role for the electronic correlations in LiFeAs. The absence of gap nodes, in combination with the coexistence of quasi-two-dimensional and three-dimensional Fermi surfaces, favor a s-wave pairing symmetry for LiFeAs. But similar electron-like Fermi surfaces combined with very different hole pockets between LiFeAs and LiFeP, suggest that the nodes in the gap function of LiFeP might be located on the hole-pockets.

cond-mat.supr-con↗

arXiv2013

Anomalous metallic state and anisotropic multiband superconductivity in Nb3Pd0.7Se7

We report the discovery of superconductivity in Nb$_3$Pd$_{x}$Se$_7$ with a $x$-dependent superconducting transition-temperature as high as $T_c \simeq 2.1 $ K for $x \simeq0.7$ (middle point of the resistive transition). Needle-like single crystals display anisotropic upper-critical fields with an anisotropy $γ= H^{b}_{c2}/H^{a}_{c2}$ as large as 6 between fields applied along their needle axis (or $b-$axis) or along the $a-$axis. As for the Fe based superconductors $γ$ is temperature-dependent suggesting that Nb$_3$Pd$_{0.7}$Se$_7$ is a multi-band superconductor. This is supported by band structure calculations which reveal a Fermi surface composed of quasi-one-dimensional and quasi-two-dimensional sheets of hole character, as well as three-dimensional sheets of both hole- and electron-character. Remarkably, $H^{b}_{c2}$ is observed to saturate at $H^{b}_{c2}(T \rightarrow 0 \text{K}) \simeq 14.1$ T which is $4.26 \times H_p$ where $H_p$ is the Pauli-limiting field in the weak-coupling regime. The synthesis procedure yields additional crystals belonging to the Nb$_2$Pd$_{x}$Se$_5$ phase which also becomes superconducting when the fraction of Pd is varied. For both phases we find that superconductivity condenses out of an anomalous metallic state, i.e. displaying $\partial ρ/ \partial T < 0$ above $T_c$ similarly to what is observed in the pseudogap-phase of the underdoped cuprates. An anomalous metallic state, low-dimensionality, multi-band character, extremely high and anisotropic $H_{c2}$s, are all ingredients for unconventional superconductivity.

cond-mat.supr-con↗

arXiv2013

Sign-reversal of the in-plane resistivity anisotropy in hole-doped iron pnictides

The in-plane anisotropy of the electrical resistivity across the coupled orthorhombic and magnetic transitions of the iron pnictides has been extensively studied in the parent and electron-doped compounds. All these studies universally show that the resistivity $ρ_{a}$ across the long orthorhombic axis $a_{O}$ - along which the spins couple antiferromagnetically below the magnetic transition temperature - is smaller than the resistivity $ρ_{b}$ of the short orthorhombic axis $b_{O}$, i. e. $ρ_{a}<ρ_{b}$. Here we report that in the hole-doped compounds Ba$_{1-x}$K$_{x}$Fe$_{2}$As$_{2}$, as the doping level increases, the resistivity anisotropy initially becomes vanishingly small, and eventually changes sign for sufficiently large doping, i. e. $ρ_{b}<ρ_{a}$. This observation is in agreement with a recent theoretical prediction that considers the anisotropic scattering of electrons by spin-fluctuations in the orthorhombic/nematic state.

cond-mat.supr-con↗

arXiv2013

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5

Here, we report the discovery of superconductivity in a new transition metal-chalcogenide compound, i.e. Nb2Pd0.81S5, with a transition temperature Tc > 6.6 K. Despite its relatively low Tc, it displays remarkably high and anisotropic superconducting upper critical fields, e.g. mu_0 H_{c2} (T approaching 0 K). 37 T for fields applied along the crystallographic b-axis. For a field applied perpendicularly to the b-axis, mu_0 H_{c2} shows a linear dependence in temperature which coupled to a temperature-dependent anisotropy of the upper critical fields, suggests that Nb2Pd0.81S5 is a multi-band superconductor. This is consistent with band structure calculations which reveal nearly cylindrical and quasi-one-dimensional Fermi surface sheets having hole and electron character, respectively. The static spin susceptibility as calculated through the random phase approximation, reveals strong peaks suggesting proximity to a magnetic state and therefore the possibility of unconventional superconductivity.

cond-mat.supr-con↗

arXiv2012

Origin of the structural phase transition in Li7La3Zr2O12

Garnet-type Li7La3Zr2O12 (LLZO) is a solid electrolyte material with a low-conductivity tetragonal and a high-conductivity cubic phase. Using density-functional theory and variable cell shape molecular dynamics simulations, we show that the tetragonal phase stability is dependent on a simultaneous ordering of the Li ions on the Li sublattice and a volume-preserving tetragonal distortion that relieves internal structural strain. Supervalent doping introduces vacancies into the Li sublattice, increasing the overall entropy and reducing the free energy gain from ordering, eventually stabilizing the cubic phase. We show that the critical temperature for cubic phase stability is lowered as Li vacancy concentration (dopant level) is raised and that an activated hop of Li ions from one crystallographic site to another always accompanies the transition. By identifying the relevant mechanism and critical concentrations for achieving the high conductivity phase, this work shows how targeted synthesis could be used to improve electrolytic performance.

cond-mat.mtrl-sci↗

arXiv2012

A direct probe of the variability of Coulomb correlation in Fe-pnictide superconductors

We use core-valence-valence (CVV) Auger spectra to probe the Coulomb repulsion between holes in the valence band of Fe pnictide superconductors. By comparing the two-hole final state spectra to density functional theory calculations of the single particle density of states, we extract a measure of the electron correlations that exist in these systems. Our results show that the Coulomb repulsion is highly screened and can definitively be considered as weak. We also find that there are differences between the 1111 and 122 families and even a small variation as a function of the doping, x, in Ba(Fe1 xCox)2As2. We discuss how the values of the hole-hole Coulomb repulsion obtained from our study relate to the onsite Coulomb parameter "U" used in model and first principles calculations based on dynamical mean field theory, and establish an upper bound for its effective value. Our results impose stringent constraints on model based phase diagrams

cond-mat.supr-con↗

arXiv2011

Hole polaron formation and migration in olivine phosphate materials

By combining first principles calculations and experimental XPS measurements, we investigate the electronic structure of potential Li-ion battery cathode materials LiMPO4 (M=Mn,Fe,Co,Ni) to uncover the underlying mechanisms that determine small hole polaron formation and migration. We show that small hole polaron formation depends on features in the electronic structure near the valence-band maximum and that, calculationally, these features depend on the methodology chosen for dealing with the correlated nature of the transition-metal d-derived states in these systems. Comparison with experiment reveals that a hybrid functional approach is superior to GGA+U in correctly reproducing the XPS spectra. Using this approach we find that LiNiPO4 cannot support small hole polarons, but that the other three compounds can. The migration barrier is determined mainly by the strong or weak bonding nature of the states at the top of the valence band, resulting in a substantially higher barrier for LiMnPO4 than for LiCoPO4 or LiFePO4.

cond-mat.mtrl-sci↗

arXiv2010

Direct observation of charge order in triangular metallic AgNiO2 by single-crystal resonant X-ray scattering

We report resonant X-ray scattering measurements on the orbitally-degenerate triangular metallic antiferromagnet 2H-AgNiO2 to probe the spontaneous transition to a triple-cell superstructure at temperatures below 365 K. We observe a strong resonant enhancement of the supercell reflections through the Ni K-edge. The empirically extracted K-edge shift between the crystallographically-distinct Ni sites of 2.5(3) eV is much larger than the value expected from the shift in final states, and implies a core-level shift of ~1 eV, thus providing direct evidence for the onset of spontaneous honeycomb charge order in the triangular Ni layers. We also provide band-structure calculations that explain quantitatively the observed edge shifts in terms of changes in the Ni electronic energy levels due to charge order and hybridization with the surrounding oxygens.

cond-mat.str-el↗

arXiv2010

Fermi-surface of underdoped LaFeAsO1-xFx as determined by the Haas-van Alphen-effect

Here, we present a de Haas-van Alphen (dHvA) effect1 study on the newly discovered LaFeAsO1-xFx compounds2,3 in order to unveil the topography of the Fermi surface associated with their antiferromagnetic and superconducting phases, which is essential for understanding their magnetism, pairing symmetry and superconducting mechanism. Calculations 4 and surface-sensitive measurements 5,6,7 provided early guidance, but lead to contradictory results, generating a need for a direct experimental probe of their bulk Fermi surface. In antiferromagnetic LaFeAsO1-xFx 8,9 we observe a complex pattern in the Fourier spectrum of the oscillatory component superimposed onto the magnetic torque signal revealing a reconstructed Fermi surface, whose geometry is not fully described by band structure calculations. Surprisingly, several of the same frequencies, or Fermi surface cross-sectional areas, are also observed in superconducting LaFeAsO1-xFx (with a superconducting transition temperature Tc ~ 15 K). Although one could attribute this to inhomogeneous F doping, the corresponding effective masses are largely enhanced with respect to those of the antiferromagnetic compound. Instead, this implies the microscopic coexistence of superconductivity and antiferromagnetism on the same Fermi surface in the underdoped region of the phase diagram of the LaFeAsO1-xFx series. Thus, the dHvA-effect reveals a more complex Fermi surface topography than that predicted by band structure calculations4 upon which the currently proposed superconducting pairing scenarios10,11,12,13 are based, which could be at the origin of their higher Tcs when compared to their phosphide analogs.

cond-mat.supr-con↗

arXiv2010

Tight-binding Hamiltonian for LaOFeAs

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various aspects of research in these materials, including experimental work, would benefit from the availability of a tight-binding(TB) Hamiltonian that reproduces accurately the first-principles band structure results. In this work we have used the NRL-TB method to construct a TB Hamiltonian from Linearized Augmented Plane Wave(LAPW) results. Our TB model includes the Fe d-orbitals, and the p-orbitals from both As and O for the prototype material LaOFeAs. The resulting TB band structure agrees well with that of the LAPW calculations in from 2.7 eV below to 0.8 eV above the Fermi level, epsilon_F, and the Fermi surface matches perfectly to that of the LAPW. The TB densities of states(DOS) are also in very good agreement with those from the LAPW in the above energy range, including the per orbital decomposition. We use our results to provide insights on the existence of a pseudogap in the DOS just above the Fermi level. We have also performed a separate TB fit to a database of LAPW results as a function of volume and with variations of the As positions. This fit although less accurate regarding the band structure near epsilon_F, reproduces the LAPW total energies very well and has transferability to non-fitted energies.

cond-mat.supr-con↗

arXiv2010

Effect of doping and pressure on magnetism and lattice structure of Fe-based superconductors

Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while accurately reproducing the structural and magnetic ordering at ambient pressure, fails to reproduce some structural trends as pressure is increased. Most notably, the Fe-As bondlength which is a gauge of the magnitude of the magnetic moment, $μ$, is rigid in experiment, but soft in calculation, indicating residual local Coulomb interactions. By calculating the magnitude of the magnetic ordering energy, we show that the disruption of magnetic order as a function of pressure or doping can be qualitatively reproduced, but that in calculation, it is achieved through diminishment of $|μ|$, and therefore likely does not reflect the same physics as detected in experiment. We also find that the strength of the stripe order as a function of doping is strongly site-dependent: magnetism decreases monotonically with the number of electrons doped at the Fe site, but increases monotonically with the number of electrons doped at the Ba site. Intra-planar magnetic ordering energy (the difference between checkerboard and stripe orderings) and interplanar coupling both follow a similar trend. We also investigate the evolution of the orthorhombic distortion, $e=(a-b)/(a+b),$ as a function of $μ$, and find that in the regime where experiment finds a linear relationship, our calculations are impossible to converge, indicating that in density functional theory, the transition is first order, signalling anomalously large higher order terms in the Landau functional.

cond-mat.supr-con↗

arXiv2009

Interplay between localized and itinerant d electrons in a frustrated metallic antiferromagnet, 2H-AgNiO2

We report the electronic and magnetic behaviour of the frustrated triangular metallic antiferromagnet 2H-AgNiO2 in high magnetic fields (54 T) using thermodynamic and transport measurements. Here localized d electrons are arranged on an antiferromagnetic triangular lattice nested inside a honeycomb lattice with itinerant d electrons. When the magnetic field is along the easy axis we observe a cascade of field-induced transitions, attributed to the competition between easy-axis anisotropy, geometrical frustration and coupling of the localized and itinerant system. The quantum oscillations data suggest that the Fermi surface is reconstructed by the magnetic order but in high fields magnetic breakdown orbits are possible. The itinerant electrons are extremely sensitive to scattering by spin fluctuations and a significant mass enhancement (~ 3) is found.

cond-mat.str-el↗