arXiv subjects

Carsten Timm

Publications and source records attributed to Carsten Timm.

At least 19 recordsLinked to original sources

arXiv2025

Beyond spin-1/2: Multipolar spin-orbit coupling in noncentrosymmetric crystals with time-reversal symmetry

We develop a symmetry-adapted multipolar $\mathbf{k}\cdot\mathbf{p}$ theory close to the bulk $\Gamma$ point for time-reversal-symmetric, noncentrosymmetric $C_{3v}$ crystals in the strong atomic spin-orbit-coupling ($jj$-coupling) limit. Using a $j\in\{1/2,3/2,5/2\}$ multiplet basis appropriate for heavy-element \textit{p}- and \textit{d}-bands, we systematically construct all symmetry-allowed spin-orbit coupling terms up to fifth order in momentum and generalize the usual spin texture to a total-angular-momentum texture. For $j>1/2$, multipolar spin-orbit coupling qualitatively reshapes Fermi surfaces and makes the topology of Bloch states band dependent. This leads to anisotropic high-$j$ textures that go beyond a single Rashba helix. We classify these textures by their total-angular-momentum vorticity $W_{n}$ for every energy band and identify distinct $|W_{n}|=1,2,5$ phases. We show that their crossovers generate enhanced and nonmonotonic current-induced spin-polarization responses, namely the Edelstein effect, upon tuning the chemical potential. Our results provide a symmetry-based framework for analyzing and predicting multipolar spin-orbit coupling, total-angular-momentum textures, and spintronic responses in heavy-element materials without an inversion center.

cond-mat.mes-hall↗

arXiv2025

Exfoliation and Cleavage of Crystals from a Universal Potential

Exfoliation and cleavage create two-dimensional (2D) materials and surfaces with physical and chemical properties distinct from their bulk parents. The rising class of non-van der Waals (non-vdW) 2D materials derived from non-layered crystals provides a fascinating new platform - greatly expanding the landscape of low-dimensional materials. Current computational models, however, provide limited guidance: existing descriptors are largely tailored to vdW layered systems. Here, we introduce a general framework predicting crystal cleavage and exfoliable 2D subunits directly from bulk structures. At its core is a universal eXfoliation and Cleavage Potential (XCP) enabling large-scale screening of diverse materials at negligible computational cost. Applying this approach, we obtain 37,208 cleavable surfaces and candidate non-vdW 2D materials from which we investigate 2,377 likely exfoliable ones using high-throughput density functional theory. We identify sheets with square and rectangular lattices, semiconducting systems exhibiting an indirect-to-direct band-gap transition upon exfoliation, and first non-vdW 2D metals. Our study thus opens a systematic route to explore and design new 2D materials with unprecedented chemical and structural diversity.

cond-mat.mtrl-sci↗

arXiv2025

Ginzburg-Landau theory for unconventional surface superconductivity in PtBi$_2$

Recent experimental evidence suggests the presence of an unconventional, nodal surface-su\-per\-con\-duc\-ting state in trigonal PtBi\textsubscript{2}. We construct a Ginzburg--Landau theory for the three superconducting order parameters, which correspond to the three irreducible representations of the point group $C_{3v}$. The irreducible representations $A_1$ and $A_2$ are the most likely. We develop a systematic method to determine the symmetry-allowed terms and apply it to derive all terms up to fourth order in the three order parameters. The Ginzburg--Landau functional also includes coupling to the magnetic field. The functional is employed to determine the effect of an applied uniform magnetic field on the nodal structure for $A_1$ and $A_2$ pairing. The results facilitate clear-cut experimental differentiation between these symmetries. We also predict field-induced helical superconductivity.

cond-mat.supr-con↗

arXiv2025

Topological nodal $i$-wave superconductivity in PtBi$_2$

Most superconducting materials are well-understood and conventional in the sense that the pairs of electrons that cause the superconductivity by their condensation have the highest possible symmetry. Famous exceptions are the enigmatic high-$T_c$ cuprate superconductors. Nodes in their superconducting gap are the fingerprint of their unconventional character and imply superconducting pairing of $d$-wave symmetry. Here, using angle-resolved photoemission spectroscopy, we observe that the Weyl semimetal PtBi$_2$ harbors nodes in its superconducting gap, implying unconventional $i$-wave pairing symmetry. At temperatures below $10\,\mathrm{K}$, the superconductivity in PtBi$_2$ gaps out its topological surface states, the Fermi arcs, while its bulk states remain normal. The nodes in the superconducting gap that we observe are located exactly at the center of the Fermi arcs, and imply the presence of topologically protected Majorana cones around this locus in momentum space. From this, we infer theoretically that robust zero-energy Majorana flat bands emerge at surface step edges. This not only establishes PtBi$_2$ surfaces as unconventional, topological $i$-wave superconductors but also as a promising material platform in the ongoing effort to generate and manipulate Majorana bound states.

cond-mat.supr-con↗

arXiv2025

Composite Superconducting Orders and Magnetism in CeRh$_2$As$_2$

Locally noncentrosymmetric materials are attracting significant attention due to the unique phenomena associated with sublattice degrees of freedom. The recently discovered heavy-fermion superconductor CeRh$_2$As$_2$ has emerged as a compelling example of this class, garnering widespread interest for its remarkable temperature-magnetic-field phase diagram, which features a field-induced first-order superconductor-to-superconductor phase transition with nontrivial dependence on the field direction and high critical fields, as well as antiferromagnetic and potentially higher multipole orders. To investigate the complex interplay of the ordered phases in CeRh$_2$As$_2$, we develop a theoretical framework based on symmetry analysis applied to a Bogoliubov--de Gennes Hamiltonian and Landau methods. This approach allows us to propose probable symmetries of the superconducting states and elucidate their close relationship with magnetism. Among other results, we find that the near degeneracy of two pairing symmetries is naturally explained if and only if intralayer spin-orbit coupling is large compared to interlayer hopping. Intriguingly, we find that the first-order transition can be interpreted as a transition between coexistence phases of the same superconducting order parameters, albeit with distinct admixtures. This line may end in a critical end point below the superconducting critical temperature. Our approach accurately reproduces current experimental phase diagrams for varying temperature as well as out-of-plane and in-plane magnetic field, both if the transition to a magnetic phase occurs below the superconducting critical temperature and if it occurs above. Furthermore, we calculate the magnetic susceptibility and the specific heat and compare these quantities to recent experimental results.

cond-mat.supr-con↗

arXiv2025

Manipulation of Majorana wave packets at surfaces of nodal noncentrosymmetric superconductors

Nodal noncentrosymmetric superconductors can host zero-energy flat bands of Majorana surface states within the projection of the nodal lines onto the surface Brillouin zone. Thus, these systems can have stationary, localized Majorana wave packets on certain surfaces, which may be a promising platform for quantum computation. Such applications require protocols to manipulate the wave packets in order to move them without destroying their localization or coherence. As a step in this direction, we explore the idea that the surface states have a nontrivial spin polarization, which can couple for example to the magnetization of a ferromagnetic insulator in contact to the surface, via an exchange term in the Hamiltonian. Such a coupling can make the previously flat bands weakly dispersive. We aim to model the motion of spatially localized wave packets under the influence of an exchange field which is changed adiabatically. We calculate the time-evolved wave packet for a model system and discuss which factors influence the direction of motion and the broadening of the wave packet.

cond-mat.supr-con↗

arXiv2024

Electronic structure of the surface superconducting Weyl semimetal PtBi$_2$

Trigonal PtBi$_2$ is a layered semimetal without inversion symmetry, featuring 12 Weyl points in the vicinity of the Fermi energy. Its topological Fermi arcs were recently shown to superconduct at low temperatures where bulk superconductivity is absent. Here, we perform first-principles calculations to investigate in detail the bulk and surface electronic structure of PtBi$_2$, and obtain the spin texture as well as the momentum-dependent localization of the arcs. Motivated by the experimentally observed recovery of inversion symmetry under pressure or upon doping, we interpolate between the two structures and determine the energy and momentum dependence of the Weyl nodes. For deeper insights into the surface superconductivity of PtBi$_2$, we construct a symmetry-adapted effective four-band model that accurately reproduces the Weyl points of PtBi$_2$. We supplement this model with an analysis of the symmetry-allowed pairings between the Fermi arcs, which naturally mix spin-singlet and spin-triplet channels. Moreover, the presence of surface-only superconductivity facilitates an intrinsic superconductor-semimetal-superconductor Josephson junction, with the semimetallic phase sandwiched between the two superconducting surfaces. For a phase difference of $\pi$, zero-energy Andreev bound states develop between the two terminations.

cond-mat.supr-con↗

arXiv2024

Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO$_2$

The discovery of superconductivity in infinite-layer nickelates has ignited stark interest within the scientific community, particularly regarding its likely unconventional origin. Conflicting magnetotransport measurements report either isotropic or anisotropic suppression of superconductivity in an external magnetic field, with distinct implications for the nature of superconducting order. In order to ensure a most suited model subject to subsequent many-body analysis, we develop a first-principles-guided minimal theory including Ni $d_{x^2-y^2}$, La $d_{3z^2-r^2}$, and La $d_{xy}$ orbitals. Amended by the consideration of orbital-selective pairing formation, which emphasises the correlation state of the Ni $3d_{x^2-y^2}$ orbital, we calculate the superconducting ordering susceptibility mediated by spin fluctuations. We find a parametric competition between even-parity $d$-wave and, in contrast to previous studies, odd-parity $p$-wave pairing, which becomes favorable through a large quasiparticle weight renormalization for Ni $3d_{x^2-y^2}$ electrons. Our findings not only shed light on the distinctiveness of LaNiO$_2$ as compared to cuprate superconductors or nickelates of different rare-earth composition but also suggest similarities to other candidate odd-parity superconductors.

cond-mat.supr-con↗

arXiv2023

Complete zero-energy flat bands of surface states in fully gapped chiral noncentrosymmetric superconductors

Noncentrosymmetric superconductors can support flat bands of zero-energy surface states in part of their surface Brillouin zone. This requires that they obey time-reversal symmetry and have a sufficiently strong triplet-to-singlet-pairing ratio to exhibit nodal lines in the bulk. These bands are protected by a winding number that relies on chiral symmetry, which is realized as the product of time-reversal and particle-hole symmetry. We reveal a way to stabilize a flat band in the entire surface Brillouin zone, while the bulk dispersion is fully gapped. This idea could lead to a robust platform for quantum computation and represents an alternative route to strongly correlated flat bands in two dimensions, besides twisted bilayer graphene. The necessary ingredient is an additional spin-rotation symmetry that forces the direction of the spin-orbit-coupling vector not to depend on the momentum component normal to the surface. We define a winding number that leads to flat zero-energy surface bands due to bulk-boundary correspondence. We discuss under which conditions this winding number is nonzero in the entire surface Brillouin zone and verify the occurrence of zero-energy surface states by exact numerical diagonalization of the Bogoliubov-de Gennes Hamiltonian for a slab. In addition, we consider how a weak breaking of the additional symmetry affects the surface band, employing first-order perturbation theory and a quasiclassical approximation. We find that the surface states and the bulk gap persist for weak breaking of the additional symmetry but that the band does not remain perfectly flat. The broadening of the band strongly depends on the deviation of the spin-orbit-coupling vector from its unperturbed direction as well as on the spin-orbit-coupling strength and the triplet-pairing amplitude.

cond-mat.supr-con↗

arXiv2023

Irreducible momentum-space spin structure of Weyl semimetals and its signatures in Friedel oscillations

Materials that break time-reversal or inversion symmetry possess nondegenerate electronic bands, which can touch at so-called Weyl points. The spinor eigenstates in the vicinity of a Weyl point exhibit a well-defined chirality $\pm 1$. Numerous works have studied the consequences of this chirality, for example in unconventional magnetoelectric transport. However, even a Weyl point with isotropic dispersion is not only characterized by its chirality but also by the momentum dependence of the spinor eigenstates. For a single Weyl point, this momentum-space spin structure can be brought into standard "hedgehog" form by a unitary transformation, but for two or more Weyl points, this is not possible. In this work, we show that the relative spin structure of a pair of Weyl points has strong qualitative signatures in the electromagnetic response. Specifically, we investigate the Friedel oscillations in the induced charge density due to a test charge for a centrosymmetric system consisting of two Weyl points with isotropic dispersion. The most pronounced signature is that the amplitude of the Friedel oscillations falls off as $1/r^4$ in directions in which both Weyl points exhibit the same spin structure, while for directions with inverted spin structures, the amplitude of the Friedel oscillations decreases as $1/r^3$.

cond-mat.mes-hall↗

arXiv2023

Topological classification of non-Hermitian Hamiltonians with frequency dependence

We develop a topological classification of non-Hermitian effective Hamiltonians that depend on momentum and frequency. Such effective Hamiltonians are in one-to-one correspondence to single-particle Green's functions of systems that satisfy translational invariance in space and time but may be interacting or open. We employ K-theory, which for the special case of noninteracting systems leads to the well-known tenfold-way topological classification of insulators and fully gapped superconductors. Relevant theorems for K-groups are reformulated and proven in the more transparent language of Hamiltonians instead of vector bundles. We obtain 54 symmetry classes for frequency-dependent non-Hermitian Hamiltonians satisfying anti-unitary symmetries. Employing dimensional reduction, the group structure for all these classes is calculated. This classification leads to a group structure with one component from the momentum dependence, which corresponds to the non-Hermitian generalization of topological insulators and superconductors, and two additional parts resulting from the frequency dependence. These parts describe winding of the effective Hamiltonian in the frequency direction and in combined momentum-frequency space.

cond-mat.str-el↗

arXiv2023

Stability of Bogoliubov Fermi Surfaces within BCS Theory

It has recently been realized that the gap nodes of multiband superconductors that break time-reversal symmetry generically take the form of Fermi surfaces of Bogoliubov quasiparticles. However, these Fermi surfaces lead to a nonzero density of states (DOS) at the Fermi energy, which typically disfavors such superconducting states. It has thus not been clear whether they can be stable for reasonable pairing interactions or are in practice preempted by time-reversal-symmetric states with vanishing DOS. In this Letter, we show within BCS theory applied to a paradigmatic model that the time-reversal-symmetry-breaking states are indeed stabilized over broad parameter ranges at weak coupling. Moreover, we introduce a fast method that involves solving the inverse BCS gap equation, does not require iteration, does not suffer from convergence problems, and can handle metastable solutions.

cond-mat.supr-con↗

arXiv2022

Helical Topological Superconducting Pairing at Finite Excitation Energies

We propose helical topological superconductivity away from the Fermi surface in three-dimensional time-reversal-symmetric odd-parity multiband superconductors. In these systems, pairing between electrons originating from different bands is responsible for the corresponding topological phase transition. Consequently, a pair of helical topological Dirac surface states emerges at finite excitation energies. These helical Dirac surface states are tunable in energy by chemical potential and strength of band-splitting. They are protected by time-reversal symmetry combined with crystalline two-fold rotation symmetry. We suggest concrete materials in which this phenomenon could be observed.

cond-mat.mes-hall↗

arXiv2022

Majorana flat bands at structured surfaces of nodal noncentrosymmetric superconductors

Surfaces of nodal noncentrosymmetric superconductors can host flat bands of Majorana modes, which provide a promising platform for quantum computation if one can find methods for manipulating localized Majorana wave packets. We study the fate of such flat bands when part of the surface is subjected to an exchange field induced by a ferromagnetic insulator. We use exact diagonalization to find the eigenstates and eigenenergies of the Bogoliubov-de Gennes Hamiltonian of a model system, for which an exchange field is applied along a strip on the surface of a slab. We consider different orientations of the strip and the applied field. If the spin polarization of the field-free system along the field direction is sufficiently large perturbation theory predicts that energies of states which are mostly localized on the exchange-field strip are shifted away from zero energy by an amount proportional to the field strength. On the other hand, energies corresponding to states localized on the field-free strip are only weakly affected by the field. Exact diagonalization confirms this. Moreover, we discuss a setup with a small exchange field applied to the previously field-free strip with the goal of introducing a linear dispersion. By switching this dispersion on and off, a wave packet could be moved in a certain direction. We find that in our model system, a linear dispersion can indeed be achieved. The qualitative features of this dispersion can be predicted from the momentum-dependent spin polarization of the field-free surface.

cond-mat.supr-con↗

arXiv2021

Classification of Weyl points and nodal lines based on magnetic point groups for spin-$\frac{1}{2}$ quasiparticles

Symmetry-protected topological semimetals are at the focus of solid-state research due to their unconventional properties, for example, regarding transport. By investigating local two-band Bloch Hamiltonians in the spin-1/2 basis for the 122 magnetic point groups, we classify twofold-degenerate band touchings such as Weyl points, robust nodal lines on axes and in mirror planes, and fragile nodal lines. We find that all magnetic point groups that lack the product of inversion and time-reversal symmetries can give rise to topologically nontrivial band touchings. Hence, such nodes are the rule rather than the exception and, moreover, do not require any complicated multiband physics. Our classification is applicable to every momentum in the Brillouin zone by considering the corresponding little group and provides a powerful tool to identify magnetic and nonmagnetic topological semimetals.

cond-mat.mes-hall↗

arXiv2021

The effects of strain in multi-orbital superconductors: the case of Sr$_2$RuO$_4$

Uniaxial strain experiments have become a powerful tool to unveil the character of unconventional phases of electronic matter. Here we propose a combination of the superconducting fitness analysis and density functional theory (DFT) calculations in order to dissect the effects of strain in complex multi-orbital quantum materials from a microscopic perspective. We apply this framework to the superconducting state of Sr$_2$RuO$_4$, and argue that the recently proposed orbitally anti-symmetric spin-triplet (OAST) order parameter candidate has unique signatures under strain which are in agreement with recent observations. In particular, we can account for the asymmetric splitting of the critical temperatures for compressive strain along the $\langle 100\rangle$ direction, and the reduction of the critical temperatures for compressive strain along the $\langle 001\rangle$ and $\langle 110\rangle$ directions with a single free parameter.

cond-mat.supr-con↗

arXiv2021

Bogoliubov Fermi surfaces from pairing of emergent $j=3/2$ fermions on the pyrochlore lattice

We examine the appearance of superconductivity in the strong-coupling limit of the Hubbard model on the pyrochlore lattice. We focus upon the limit of half filling, where the normal-state band structure realizes a $j=3/2$ semimetal. Introducing doping, we show that the pairing is favored in a $J=2$ quintet $E_g$ state. The attractive interaction in this channel relies on the fact that $E_g$ pairing on the pyrochlore lattice avoids the detrimental on-site repulsion. Our calculations show that a time-reversal symmetry-breaking superconducting phase is favored, which displays Bogoliubov Fermi surfaces.

cond-mat.supr-con↗

arXiv2021

Spin-conserving Boltzmann theory for carriers and excitons in organic semiconductors

The rise of organic electronics calls for versatile modeling tools. In this context, we develop a semiclassical Boltzmann theory that describes transport and excitonic processes in crystalline organic semiconductors on equal footing. The generation of singlet and triplet excitons out of the ground state, their formation from free electrons and holes, the reverse processes, as well as the fusion and fission of excitons are included. The corresponding scattering integrals respect spin conservation, which requires matrix-valued distribution functions. They also include fermionic and bosonic many-particle effects such as Pauli blocking. We employ a multipole expansion of the distribution functions, where quadrupolar terms turn out to be essential for the triplet excitons. This work provides a basis for the modeling of organic solar cells, in which excitonic processes are crucial for the performance. Moreover, the theory is of general interest for transport and transitions of multiple (quasi-) particle species carrying spin in nonequilibrium systems.

cond-mat.mtrl-sci↗