arXiv subjects

Andriy Smolyanyuk

Publications and source records attributed to Andriy Smolyanyuk.

12 recordsLinked to original sources

arXiv2026

Nodal superconductivity with spin-triplet component in a noncentrosymmetric weakly-correlated metal

Although Cooper pairs in superconductors generally condense into a spin-singlet state, spin-triplet superconductivity has attracted sustained interest for dissipationless spin transport and topological quantum technologies. Noncentrosymmetric superconductors provide a promising route to triplet pairing because antisymmetric spin-orbit coupling (ASOC) can mix spin-singlet and spin-triplet states. To date, the strongest evidence for such mixed-parity superconductivity has been reported in heavy-fermion systems, where strong electronic correlations obscure the role of ASOC. Whether ASOC alone can support a substantial spin-triplet component therefore remains unresolved. Here we show that the weakly-correlated noncentrosymmetric superconductor Nb$_{18}$Re$_{82}$ (Nb-Re) hosts a mixed-parity superconducting state with a substantial spin-triplet contribution. Low-temperature scanning tunnelling spectroscopy on single crystals with different crystallographic orientations reveals distinct superconducting spectra. A symmetry-constrained analysis shows that the spectroscopic dataset is explained by an order parameter combining a nodal spin-singlet component with a spin-triplet contribution reaching up to half of the singlet amplitude. These findings resolve the debated pairing symmetry of Nb-Re and demonstrate that ASOC alone can foster triplet pairing. More broadly, they establish orientation-resolved tunnelling spectroscopy as a route to identifying mixed-parity superconducting states and suggest that triplet superconductivity may be more widespread among noncentrosymmetric materials than previously recognized.

cond-mat.supr-con↗

arXiv2024

Origin of Anomalous Hall effect in Cr-doped RuO$_2$

RuO$_2$ is one of the most highlighted candidates for altermagnetism. However, the most recent muon spin spectroscopy and neutron studies demonstrated the absence of magnetic order in this system. The electronic structure of RuO$_2$ hints at a possibility of realizing a magnetically ordered state upon hole doping, and such a possibility was explored experimentally in Cr-doped RuO$_2$, where it was suggested that this system exhibits the anomalous Hall effect (AHE) due to altermagnetism. In this manuscript, based on our density functional calculations, we revise the results obtained for this system and propose a different interpretation of experimental results. Our calculations suggest that extra holes are bound to Cr impurity and do not dope Ru bands, which remain nonmagnetic. Thus, the observed AHE is not due to the altermagnetism but stems entirely from magnetic Cr ions.

cond-mat.mtrl-sci↗

arXiv2024

A tool to check whether a symmetry-compensated collinear magnetic material is antiferro- or altermagnetic

Altermagnets (AM) is a recently discovered class of collinear magnets that share some properties (anomalous transport, etc) with ferromagnets, some (zero net magnetization) with antiferromagnets, while also exhibiting unique properties (spin-splitting of electronic bands and resulting spin-splitter current). Since the moment compensation in AM is driven by symmetry, it must be possible to identify them by analyzing the crystal structure directly, without computing the electronic structure. Given the significant potential of AM for spintronics, it is very useful to have a tool for such an analysis. This work presents an open-access code implementing such a direct check.

cond-mat.mtrl-sci↗

arXiv2023

Local symmetry groups for arbitrary wavevectors

We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results available for standard high-symmetry points (given by universal fractional coordinates). Then, to showcase the general applicability of our methodology, we produce the irreducible representations for the ``non-universal high-symmetry" points, first reported by Setyawan and Curtarolo [Comput. Mater. Sci. 49, 299 (2010)]. The present method can be regarded as a first step for the determination of elementary band decompositions and symmetry-enforced constraints in crystalline topological materials.

cond-mat.mtrl-sci↗

arXiv2023

Fragility of the magnetic order in the prototypical altermagnet RuO$_2$

Altermagnetism is a topic that has lately been gaining attention and the RuO$_2$ compound is among one of the most studied altermagnetic candidates. However, the survey of available literature on RuO$_2$ properties suggests that there is no consensus about the magnetism of this material. By performing density functional theory calculations, we show that the electronic properties of stoichiometric RuO$_2$ are described in terms of a smaller Hubbard $U$ within DFT+$U$ than the value required to have magnetism. We further argue that Ru vacancies can actually aid the formation of a magnetic state in RuO$_2$. This in turn suggests that a characterization of the amount of Ru vacancies in experimental samples might help the resolution of the controversy between the different experimental results.

cond-mat.mtrl-sci↗

arXiv2023

Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O: a Mott or charge transfer insulator in need of further doping for (super)conductivity

We briefly review the status quo of research on the putative superconductor Pb$_9$Cu(PO$_4$)$_6$O also known as LK-99. Further, we provide {\em ab initio} derived tight-binding parameters for a two- and five-band model, and solve these in dynamical-mean-field theory. The ratio interaction-to-bandwidth makes LK-99 a Mott or charge transfer insulator. Electron or hole doping (which is different from substituting Pb by Cu and thus differs from LK-99) is required to make it metallic and potentially superconducting.

cond-mat.supr-con↗

arXiv2022

QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials

Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these materials into new devices depends on a variety of thermophysical properties. Among them, thermal expansion is critical to device stability, especially in multi-component systems. Its calculation, however, is quite challenging for materials with substitutional disorder, hindering computational screenings. In this work, we introduce QH-POCC to leverage the local tile-expansion of disorder. This method provides an effective partial partition function to calculate thermomechanical properties of substitutionally disordered compounds in the quasi-harmonic approximation. Two systems, AuCu3 and CdMg3, the latter a candidate for long-period superstructures at low temperature, are used to validate the methodology by comparing the calculated values of the coefficient of thermal expansion and isobaric heat capacity with experiment, demonstrating that QH-POCC is a promising approach to study thermomechanical properties of disordered systems.

cond-mat.mtrl-sci↗

arXiv2022

aflow.org: A Web Ecosystem of Databases, Software and Tools

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the diversity of users' experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow_org, a web ecosystem developed to provide FAIR - compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow_org goes beyond data-access by providing applications to important features of the AFLOW software, assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented.

cond-mat.mtrl-sci↗

arXiv2020

The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations

At ambient pressure tin transforms from its ground-state semi-metal $α$-Sn (diamond structure) phase to the compact metallic $β$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $γ$-Sn above 450K. These relatively low transition temperatures are due to the small energy differences between the structures, $\approx 20$\,meV/atom between $α$- and $β$-Sn. This makes tin an exceptionally sensitive test of the accuracy of density functionals and computational methods. Here we use the high-throughput Automatic-FLOW (AFLOW) method to study the energetics of tin in multiple structures using a variety of density functionals. We look at the successes and deficiencies of each functional. As no functional is completely satisfactory, we look Hubbard U corrections and show that the Coulomb interaction can be chosen to predict the correct phase transition temperature. We also discuss the necessity of testing high-throughput calculations for convergence for systems with small energy differences.

cond-mat.mtrl-sci↗

arXiv2019

$\textit{Ab initio}$ prediction of a two-dimensional variant of the iridate IrO$_2$

We propose an insulating 2D phase of IrO$_{2}$, predicted by $\textit{ab initio}$ evolutionary algorithms. The predicted phase is a van der Waals crystal, in which Ir forms a triangular lattice, and is energetically competitive with the metastable spinel phase, observed experimentally. Electronic structure calculations show that the magnetic properties of this phase are highly nontrivial, with an almost perfect degeneracy of 120$^{\circ}$ $\textit{Neel}$ and $Y$-stripe orders, and unusually soft magnetic moments. The resulting behavior, which we term $\textit{easy plane anisotropy}$, is entirely different from what is realized in previously-explored Kitaev honeycomb lattices. Our results thus suggest that IrO$_{2}$ may be an ideal candidate to realize highly unusual magnetic properties.

cond-mat.str-el↗

arXiv2018

$\textit{Ab-initio}$ study of $\textit{A}BiO_3$ ($A$=Ba, Sr, Ca) under high pressure

Using $\textit{ab-initio}$ crystal structure prediction we study the high-pressure phase diagram of $\textit{A}BiO_3$ bismuthates ($A$=Ba, Sr, Ca) in a pressure range up to 100$~$GPa. All compounds show a transition from the low-pressure perovskite structure to highly distorted, low-symmetry phases at high pressures (PD transition), and remain charge disproportionated and insulating up to the highest pressure studied. The PD transition at high pressures in bismuthates can be understood as a combined effect of steric arguments and of the strong tendency of bismuth to charge-disproportionation. In fact, distorted structures permit to achieve a very efficient atomic packing, and at the same time, to have Bi-O bonds of different lengths. The shift of the PD transition to higher pressures with increasing cation size within the $\textit{A}BiO_3$ series can be explained in terms of chemical pressure.

cond-mat.str-el↗

arXiv2017

Ab-initio prediction of the high-pressure phase diagram of BaBiO3

BaBiO3 is a well-known example of a 3D charge density wavecompound, in which the CDW behavior is induced by charge disproportionation at the Bi site. At ambient pressure, this compound is a charge-ordered insulator, but little is known about its high-pressure behavior. In this work, we study from first-principles the high-pressure phase diagram of BaBiO3 using phonon modes analysis and evolutionary crystal structure prediction. We show that charge disproportionation is very robust in this compound and persists up to 100 GPa. This causes the system to remain insulating up to the highest pressure we studied.

cond-mat.str-el↗