arXiv subjects

Zoltán Tajkov

Publications and source records attributed to Zoltán Tajkov.

15 recordsLinked to original sources

arXiv2026

Ultrastrong Au-Te bonding drives disorder in monolayer ZrTe$_5$ on gold

Monolayer ZrTe$_5$ is predicted to host a large-gap quantum spin Hall phase, motivating efforts to isolate single layers of the material. Gold-assisted exfoliation produces clean monolayers of many chalcogen-terminated van der Waals crystals, but the strong Te-Au bond may compete with the bonding network of the ZrTe$_5$ layer itself. Across tens of samples, low-temperature scanning tunneling microscopy on gold-exfoliated flakes shows a disordered monolayer surface in the overwhelming majority of cases, while thicker flakes preserve the characteristic quasi-one-dimensional chain structure. \emph{Ab initio} calculations of the ZrTe$_5$/Au(111) interface reproduce this asymmetry and resolve its mechanism: the Te atoms facing the gold chemisorb, rupturing the weak zigzag Te-Te bonds that cross-link the ZrTe$_3$ chains, turning the discrete bond-length spectrum of the crystal into a continuous one, while the chains persist as distorted units. Charge analysis shows the signature of covalent Te-Au bonding with a modest transfer that hole-dopes the monolayer; in the bilayer, the distortion and the doping stay confined to the layer contacting the gold, and the chemisorption and disorder each preclude the predicted quantum spin Hall phase. The same quasi-covalent Te-Au bond may perturb the contact layer of other gold-exfoliated Te-terminated crystals, particularly those with weakly connected intralayer networks.

cond-mat.mtrl-sci↗

arXiv2026

Mechanical strain induced topological phase changes of monolayer and bilayer ZrTe$_5$

Two-dimensional materials offer exceptional tunability of their properties through strain, electrostatic gating, and related mechanisms. Among these, ZrTe$_5$ stands out as a material in which band topology can be switched via mechanical deformation. In its bulk form, it lies near a topological phase boundary, allowing efficient modulation of its topological state through strain. While extensive studies exist on bulk ZrTe$_5$, the topological phase transitions in monolayer and bilayer forms remain largely unexplored. Here we show that monolayer and bilayer ZrTe$_5$ exhibit distinct strain-induced topological transitions. Mechanical deformation in monolayers can close the topological gap, while bilayers display a richer phase diagram, including topological and trivial insulating phases as well as an intermediate metallic phase. Since thinner van der Waals materials are more amenable to strain tuning, our results identify bilayer ZrTe$_5$ as a candidate for achieving tunable topological phase transitions using moderate (1-2{\%}) strain as a tuning knob.

cond-mat.mtrl-sci↗

arXiv2026

Proximity-Induced Spin Reorientation in Monolayer CrI$_3$ on Hexagonal WTe$_2$

Magnetic anisotropy controls the orientation and thermal stability of two-dimensional magnetic order. Predicting proximity-induced changes in anisotropy requires linking the electronic structure to microscopic magnetic interactions and finite-temperature behavior. Here we study monolayer CrI$_3$ on hexagonal WTe$_2$ using a first-principles-to-finite-temperature workflow centered on relativistic spin-Hamiltonian mapping. We find that WTe$_2$ reorients the CrI$_3$ magnetization from out-of-plane to in-plane and substantially enhances the magnetic ordering scale within the extracted spin models. Analysis of the extracted spin Hamiltonians shows that the reorientation is driven by a substrate-induced change in the balance between symmetric anisotropic exchange and onsite anisotropy. We establish a transferable workflow for proximity-controlled magnetism in two-dimensional van der Waals heterostructures.

cond-mat.mtrl-sci↗

arXiv2026

Strain induced magnetic phase transitions in Fe3GeTe2 monolayer

We investigate the magnetic properties of a monolayer of Fe3GeTe2 as a function of the lattice constant by combining first-principles calculations with atomistic spin dynamics simulations. The calculated magnetic exchange interactions reveal a competition between ferromagnetic and antiferromagnetic couplings, with the latter being significantly strengthened under compressive strain. Stochastic Landau-Lifshitz-Gilbert simulations reveal a substantial decrease in the Curie temperature with decreasing lattice constant, and predict a transition of the magnetic ground state from a ferromagnetic configuration to a conical spin-spiral state. We introduce a simple spin-model which explains the stabilization of the spiral phase due to competing exchange interactions. We found multiple magnetic phase transitions involving ferromagnetic, conical spin-spiral, and planar Neel states, depending on both the lattice constant and the temperature. The absence of Dzyaloshinskii-Moriya interactions is found to significantly reduce the Neel temperature, while leaving the Curie temperature largely unaffected. Our findings reveal the importance of lattice distortions in controlling complex magnetic phases and their evolution with temperature.

cond-mat.mtrl-sci↗

arXiv2026

The role of stacking and strain in mean-field magnetic moments of multilayer graphene

Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in multilayer graphene structures using the Hubbard model in a distance dependent Slater-Koster tight binding framework. We show that by using a universal Hubbard-$U$ term, we can accurately capture the spin polarization predicted by hybrid density functional theory calculations for both hexagonal (ABA) and rhombohedral (ABC) stackings. Using this $U$ value, we calculate the magnetic moments of 3-8 layers of ABC and ABA graphene multilayers. We demonstrate that the structure and magnitude of these magnetic moments are robust when heterostructures are built from varying numbers of ABC and ABA multilayers. By applying different types of mechanical distortions, we study the behaviour of the magnetism in graphene systems under uniaxial strain and pressure. Our results establish a computationally efficient framework to investigate correlation-driven magnetism across arbitrary stacking configurations of graphite polytypes.

cond-mat.str-el↗

arXiv2026

Identification of graphite with perfect rhombohedral stacking by electronic Raman scattering

Rhombohedral graphite (RG) shows strong correlations in its topological flat band and is pivotal for exploring emergent, correlated electronic phenomena. One key advantage is the enhancement of electronic interactions with the increase in the number of rhombohedrally stacked graphene layers. Increasing thickness also leads to an exponential increase in the number of stacking faults, necessitating a precise method to identify flawless rhombohedral stacking. Overcoming this challenge is difficult because the established technique for stacking sequence identification, based on the Raman 2D peak, fails in thick RG samples. We demonstrate that the strong layer dependence of the band structure can be harnessed to identify RG without stacking faults, or alternatively, to detect their presence. For thicknesses ranging from 3 to 12 layers, we show that each perfect RG structure presents distinctive peak positions in electronic Raman scattering (ERS). This measurement can be carried out using a conventional confocal Raman spectrometer at room temperature, using visible excitation wavelengths. Consequently, this overcomes the identification challenge by providing a simple and fast optical measurement technique, thereby helping to establish RG as a platform for studying strong correlations in one of the simplest crystals possible.

cond-mat.mes-hall↗

arXiv2024

Signature of pressure-induced topological phase transition in ZrTe$_5$

The layered van der Waals material ZrTe$_5$ is known as a candidate topological insulator (TI), however its topological phase and the relation with other properties such as an apparent Dirac semimetallic state is still a subject of debate. We employ a semiclassical multicarrier transport (MCT) model to analyze the magnetotransport of ZrTe$_5$ nanodevices at hydrostatic pressures up to 2 GPa. The temperature dependence of the MCT results between 10 and 300 K is assessed in the context of thermal activation, and we obtain the positions of conduction and valence band edges in the vicinity of the chemical potential. We find evidence of the closing and re-opening of the band gap with increasing pressure, which is consistent with a phase transition from weak to strong TI. This matches expectations from ab initio band structure calculations, as well as previous observations that CVT-grown ZrTe$_5$ is a weak TI in ambient conditions.

cond-mat.mes-hall↗

arXiv2023

Revealing the band structure of ZrTe$_5$ using Multicarrier Transport

The layered material ZrTe$_5$ appears to exhibit several exotic behaviors which resulted in significant interest recently, although the exact properties are still highly debated. Among these we find a Dirac/Weyl semimetallic behavior, nontrivial spin textures revealed by low temperature transport, and a potential weak or strong topological phase. The anomalous behavior of resistivity has been recently elucidated as originating from band shifting in the electronic structure. Our work examines magnetotransport behavior in ZrTe$_5$ samples in the context of multicarrier transport. The results, in conjunction with ab-initio band structure calculations, indicate that many of the transport features of ZrTe$_5$ across the majority of the temperature range can be adequately explained by the semiclassical multicarrier transport model originating from a complex Fermi surface.

cond-mat.mes-hall↗

arXiv2022

Observation of competing, correlated ground states in the flat band of rhombohedral graphite

In crystalline solids the interactions of charge and spin can result in a variety of emergent quantum ground states, especially in partially filled, topological flat bands such as Landau levels or in 'magic-angle' bilayer graphene. Much less explored is rhombohedral graphite (RG), perhaps the simplest and structurally most perfect condensed matter system to host a flat band protected by symmetry. By scanning tunneling microscopy we map the flat band charge density of 8, 10 and 17 layers and identify a domain structure emerging from a competition between a sublattice antiferromagnetic insulator and a gapless correlated paramagnet. Our density-matrix renormalization group calculations explain the observed features and demonstrate that the correlations are fundamentally different from graphene based magnetism identified until now, forming the ground state of a quantum magnet. Our work establishes RG as a new platform to study many-body interactions beyond the mean-field approach, where quantum fluctuations and entanglement dominate.

cond-mat.mes-hall↗

arXiv2022

Revealing the topological phase diagram of ZrTe$_5$ using the complex strain fields of microbubbles

Topological materials host robust properties, unaffected by microscopic perturbations, owing to the global topological properties of the bulk electron system. Materials in which the topological invariant can be changed by easily tuning external parameters are especially sought after. Zirconium pentatelluride (ZrTe$_5$) is one of a few experimentally available materials that reside close to the boundary of a topological phase transition, allowing the switching of its invariant by mechanical strain. Here, we unambiguously identify a topological insulator - metal transition as a function of strain, by a combination of ab initio calculations and direct measurements of the local charge density. Our model quantitatively describes the response to complex strain patterns found in bubbles of few layer ZrTe$_5$ without fitting parameters, reproducing the mechanical deformation dependent closing of the band gap observed using scanning tunneling microscopy. We calculate the topological phase diagram of ZrTe$_5$ and identify the phase at equilibrium, enabling the design of device architectures which exploit the unique topological switching characteristics of the system.

cond-mat.mtrl-sci↗

arXiv2020

Competition of trivial and topological phases in patterned graphene based heterostructures

We explore the effect of mechanical strain on the electronic spectrum of patterned graphene based heterostructures. We focus on the competition of Kekulé-O type distortion favoring a trivial phase and commensurate Kane-Mele type spin-orbit coupling generating a topological phase. We derive a simple low-energy Dirac Hamiltonian incorporating the two gap promoting mechanisms and include terms corresponding to uniaxial strain. The derived effective model explains previous ab initio results through a simple physical picture. We show that while the trivial gap is sensitive to mechanical distortions, the topological gap stays resilient.

cond-mat.mes-hall↗

arXiv2019

Topological Phase Diagram of BiTeX--Graphene Hybrid Structures

Combining graphene with other novel layered materials is a possible way for engineering the band structure of charge carriers. Strong spin-orbit coupling in BiTeX compounds and the recent fabrication of a single layer of BiTeI points towards a feasible experimental realization of a Kane--Mele phase in graphene-based heterostructures. Here, we theoretically demonstrate the tunability of the topological phase of hybrid systems built from graphene and BiTeX (X = I, Br, Cl) layers by uniaxial in-plane tensile and out-of plane compressive strain. We show that structural stress inherently present in fabricated samples could induce a topological phase transition, thus turning the sample in a novel experimental realization of a time reversal invariant topological insulator.

cond-mat.mtrl-sci↗

arXiv2019

Uniaxial Strain Induced Topological Phase Transition in Bismuth-Tellurohalide-Graphene Heterostructures

We explore the electronic structure and topological phase diagram of heterostructures formed of graphene and ternary bismuth tellurohalide layers. We show that mechanical strain inherently present in fabricated samples could induce a topological phase transition in single-sided heterostructures, turning the sample into a novel experimental realisation of a time reversal invariant topological insulator. We construct an effective tight binding description for low energy excitations and fit the model's parameters to ab initio band structures. We propose a simple approach for predicting phase boundaries as a function of mechanical distortions and hence gain a deeper understanding on how the topological phase in the considered system may be engineered.

cond-mat.mes-hall↗

arXiv2019

Magic number theory of superconducting proximity effects and Wigner delay times in graphene-like molecules

When a single molecule is connected to external electrodes by linker groups, the connectivity of the linkers to the molecular core can be controlled to atomic precision by appropriate chemical synthesis. Recently, the connectivity dependence of the electrical conductance and Seebeck coefficient of single molecules has been investigated both theoretically and experimentally. Here we study the connectivity dependence of the Wigner delay time of single-molecule junctions and the connectivity dependence of superconducting proximity effects, which occur when the external electrodes are replaced by superconductors. Although absolute values of transport properties depend on complex and often uncontrolled details of the coupling between the molecule and electrodes, we demonstrate that ratios of transport properties can be predicted using tables of 'magic numbers,' which capture the connectivity dependence of superconducting proximity effects and Wigner delay times within molecules. These numbers are calculated easily, without the need for large-scale computations. For normal-molecule-superconducting junctions, we find that the electrical conductance is proportional to the fourth power of their magic numbers, whereas for superconducting-molecule-superconducting junctions, the critical current is proportional to the square of their magic numbers. For more conventional normal-molecule-normal junctions, we demonstrate that delay time ratios can be obtained from products of magic number tables.

cond-mat.mes-hall↗

arXiv2017

Exfoliation of single layer BiTeI flakes

Spin orbit interaction can be strongly boosted when a heavy element is embedded into an inversion asymmetric crystal field. A simple structure to realize this concept in a 2D crystal contains three atomic layers, a middle one built up from heavy elements generating strong atomic spin-orbit interaction and two neighboring atomic layers with different electron negativity. BiTeI is a promising candidate for such a 2D crystal, since it contains heavy Bi layer between Te and I layers. Recently the bulk form of BiTeI attracted considerable attention due to its giant Rashba interaction, however, 2D form of this crystal was not yet created. In this work we report the first exfoliation of single layer BiTeI using a recently developed exfoliation technique on stripped gold. Our combined scanning probe studies and first principles calculations show that SL BiTeI flakes with sizes of 100 $μ$m were achieved which are stable at ambient conditions. The giant Rashba splitting and spin-momentum locking of this new member of 2D crystals open the way towards novel spintronic applications and synthetic topological heterostructures.

cond-mat.mes-hall↗