arXiv subjects

Vsevolod Ivanov

Publications and source records attributed to Vsevolod Ivanov.

At least 19 recordsLinked to original sources

arXiv2026

Mineral Detection of Neutrinos and Dark Matter 2026 Proceedings

The fourth "Mineral Detection of Neutrinos and Dark Matter" (MDvDM'26) meeting was held April 14-17, 2026 in Karlsruhe, Germany, hosted by the Institute for Astroparticle Physics (IAP) at Karlsruhe Institute of Technology (KIT). These proceedings detail the contributions that were presented during MDvDM'26, illustrating the unprecedented progress in theoretical, computational and experimental studies towards the realization of the concept of mineral detectors. Mineral detectors represent an emerging particle detection concept that has risen in prominence in recent years due to the advent of modern computational and high-resolution microscopy techniques. Natural and synthetic crystals are capable of retaining microscopic damage features induced by nuclear recoils, which could be then read out with a variety of micrometer and nanometer resolution microscopy techniques. On laboratory time scales mineral detectors could be employed for reactor neutrino monitoring and dark matter detection, with the potential to measure the directions as well as the energies of the induced nuclear recoils. Uniquely, ancient natural crystals (so-called paleo-detectors) that have been recording nuclear recoils over geological timescales could be used for studying astrophysical neutrinos, cosmic rays, dark matter and heavy exotic particles, as well as the variation of their fluxes over our Galaxy's lifetime. In recent years the international MDvDM community has been successfully tackling the challenges associated with realizing the concept of mineral detectors, opening the pathway towards a fully fledged experimental program and potential future discoveries.

physics.ins-det↗

arXiv2026

Materials for Quantum Information Science: Roles in the Quantum Evolution 2.0

Quantum information science is entering a second phase, the Quantum Evolution 2.0, in which the challenge has shifted from demonstrating coherent control of individual quantum states to building scalable multi-qubit processors and networks. This transition places materials science at the center of the field. Across superconducting circuits, quantum defects, quantum photonic devices, and emerging materials platforms, including two-dimensional materials and heterostructures, performance is now limited less by device design than by poorly controlled surfaces, buried interfaces, and defects whose atomic identities remain incompletely known. This review surveys the materials challenges of these quantum platforms together with the characterization methods needed to resolve them. For each platform we identify the dominant decoherence mechanisms, the current state of materials understanding, and the most pressing open materials problems. A cross-platform comparison then reveals a shared structure-coherence problem. The implicated material chemistry recurs across platforms, involving light elements in disordered or buried environments, yet no platform can quantitatively connect a specific atomic-scale structure to a measured change in coherence. We close by identifying three needs, mechanistic understanding of decoherence at the atomistic level, high-throughput proxy metrics predictive of device performance, and characterization tools built for quantum materials, whose resolution would advance coherence, scalability, and integration across all platforms.

quant-ph↗

arXiv2026

Cluster-configurational study of G-center in Silicon

Understanding the properties of defects is imperative for proper use for variety of applications including quantum computing. In this paper, we use the multiconfigurational self consistent field (MCSCF) combined with DFT optimized geometry in order to investigate the spin and optical properties of G centers in Silicon. By utilizing quantum chemistry based methods, we show excellent agreement with the Zero Phonon Line and Zero Field Splitting Tensor components of the G center. We also calculate the theoretical spin decoherence time of the G centers using Cluster Correlation Expansion (CCE) methods.

quant-ph↗

arXiv2026

Improving Jet A-1 Thermal-Oxidative Stability through Selective Removal of Unwanted Trace Species via 3.7 Å Chabazite Filtration

The thermal stability of Jet A-1 fuel is strongly affected by trace heteroatomic species that promote thermal oxidative deposit formation, as well as antioxidant additives such as butylated hydroxytoluene, which preserve fuel stability. 3.7 Å chabazite is a tunable microporous adsorbent, but optimizing its composition requires balancing promoter removal against antioxidant loss. Here, we use density functional theory and \textit{ab initio} molecular dynamics (AIMD) to evaluate this trade-off using two compositional descriptors: framework acidity (Si/Al $= 35$--$8$) and bimetallic substitution (Co, Mg, Zn) at fixed Al content. Lowering Si/Al strengthens adsorption of all species, including BHT, confirming an intrinsic selectivity penalty for acidity-only tuning. In contrast, bimetallic substitution introduces chemically selective behavior, strengthening uptake of specific promoters while either suppressing or enhancing antioxidant adsorption depending on dopant identity. AIMD simulations at 400 K further show that adsorption energy alone is insufficient to describe calculated trends, because molecular mobility inside chabazite can influence residence time and effective capture during fuel treatment. Analysis of the density of states and the participating wavefunctions reveals signatures that are consistent with dopant-dependent adsorption shifts. These results establish a unified adsorption--transport--electronic screening framework for selecting chabazite compositions that remove deposit promoters while preserving antioxidant functionality in Jet A-1 treatment.

physics.chem-ph↗

arXiv2026

Multi-scale reconstruction of single-ion damage tracks in diamond via nitrogen-vacancy centers

Understanding particle-induced damage tracks in solid-state materials underpins emerging applications in rare-event detection and quantum defect engineering. Resolving these tracks requires multi-scale readout, from event localization at the millimeter scale to track-morphology reconstruction at the nanoscale. Nitrogen-vacancy (NV) centers in diamond provide such a platform, combining optical localization with quantum sensing of track morphology. Here, we implant sub-MeV carbon ions into nitrogen-rich diamond and detect individual recoil events via spatially localized NV formation. We develop a simulation framework that explains the observed NV yield and predicts that directional information is retained in the NV distribution after annealing. Machine learning further recovers much of the information lost to defect diffusion and limited NV yield, improving head-tail classification to a level comparable to pre-annealed vacancy tracks. Measurements of NV spin coherence indicate compatibility with nanoscale track reconstruction via NV strain mapping and magnetic gradient-based techniques. These results identify promising pathways toward NV-diamond directional detectors for rare events, while the track-modeling framework has broader implications for paleodetection and quantum material synthesis.

physics.ins-det↗

arXiv2026

Measurements of electronic band structure in CeCoGe$_3$ by angle-resolved photoemission spectroscopy

We report a comprehensive study of the electronic structure of CeCoGe$_3$ throughout the entire Brillouin zone in the non-magnetic regime using angle-resolved photoemission spectroscopy (ARPES). The electronic structure agrees in large part with first principles calculations, including predicted topological nodal lines. Two new features in the band structure are also observed: a surface state and folded bands, the latter which is argued to originate from a unit cell reconstruction.

cond-mat.str-el↗

arXiv2025

Ab initio prediction of strain-tunable spin defects in quasi-1D TiS3 and NbS3 nanowires

Defects in atomically thin van der Waals materials have recently been investigated as sources of spin-photon entanglement with sensitivity to strain tuning. Unlike many two-dimensional materials, quasi-one-dimensional materials such as transition metal trichalcogenides exhibit in-plane anisotropy resulting in axis-dependent responses to compressive and tensile strains. Herein, we characterize the tunable spin and optical properties of intrinsic vacancy defects in titanium trisulfide (TiS3) and niobium trisulfide (NbS3) nanowires. Within our ab initio approach, we show that sulfur vacancies and divacancies (VS and VD , respectively) in TiS3 and NbS3 adopt strain-dependent defect geometries between in-plane strains of -3 % and 3 %. The calculated electronic structures indicate that both VS and VD possess in-gap defect states with optically bright electronic transitions whose position relative to the conduction and valence bands varies with in-plane strain. Further, our calculations predict that VS in TiS3 and VD in NbS3 exhibit transitions in their ground state spins; specifically, a compressive strain of 0.4 % along the direction of nanowire growth causes a shift from a triplet state to a singlet state for the VS defect in TiS3, whereas a tensile strain of 2.9 % along the same direction in NbS3 induces a triplet ground state with a zero-phonon line of 0.83 eV in the VD defect. Our work shows that the anisotropic geometry of TiS3 and NbS3 nanowires offers exceptional tunability of optically active spin defects that can be used in quantum applications.

cond-mat.mtrl-sci↗

arXiv2025

Exploring the apparent violation of the Mott relation in a noncentrosymmetric kagome ferromagnet

In magnetic topological materials, time-reversal symmetry breaking gives rise to topological point and line nodes with distinctive signatures in the anomalous Hall and anomalous Nernst conductivity that satisfy the well-known Mott relation. However, this relationship can fail for doping-dependent transport measurements of materials with complex magnetism, topology, and electronic correlations. In this work, we present transport measurements of the correlated topological metal UCoAl doped with Ru, which appear to violate the Mott relation. We develop a model that captures the evolution of Stoner magnetism and topological Weyl points as a function of doping. Using this model, we show how the correlated flat band in this material pins the Weyl points to the Fermi energy, and demonstrate how this explains the unusual doping-dependent behavior of the anomalous Hall and anomalous Nernst conductivities in this material, while the Mott relation is in fact satisfied at each doping level.

cond-mat.str-el↗

arXiv2025

Mesoscale variations of chemical and electronic landscape on the surface of Weyl semimetal Co$_3$Sn$_2$S$_2$ visualized by ARPES and XPS

The multiple crystalline terminations in magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$ display distinct topological and trivial surface states, which have successfully been distinguished experimentally. However, a model of pure terminations is known to be inadequate because these surfaces exhibit a high degree of spatial heterogeneity and point disorder. Here we perform a spectromicroscopy study of the surface chemistry and surface electronic structure using photoemission measurements in combination with first-principles calculations of core levels. We identify an intermediate region with properties distinct from both the sulfur and tin terminations, and demonstrate that the spectral features in this region can be associated with a disordered termination with a varying density of surface tin vacancies. This work establishes heuristics for identifying variable surface disorder using photoemission, an important prerequisite to experimentally establishing the behavior of momentum-space topological surface features subject to variable surface disorder on a single cleave.

cond-mat.mtrl-sci↗

arXiv2025

Mineral Detection of Neutrinos and Dark Matter 2025 Proceedings

The third ``Mineral Detection of Neutrinos and Dark Matter'' (MD$ν$DM'25) meeting was held May 20-23, 2025 in Yokohama, Japan, hosted by the Yokohama Institute for Earth Sciences, Japan Agency for Marine-Earth Science and Technology (JAMSTEC). These proceedings compile contributions from the workshop and update the progress of mineral detector research. MD$ν$DM'25 was the third such meeting, following the first in October of 2022 held at the IFPU in Trieste, Italy and the second in January of 2024 hosted by the Center for Neutrino Physics at Virginia Tech in Arlington, USA. Mineral detectors record and retain damage induced by nuclear recoils in synthetic or natural mineral samples. The damage features can then be read out by a variety of nano- and micro-scale imaging techniques. Applications of mineral detectors on timescales relevant for laboratory experiments include reactor neutrino monitoring and dark matter detection, with the potential to measure the directions as well as the energies of the induced nuclear recoils. For natural mineral detectors which record nuclear recoils over geological timescales, reading out even small mineral samples could be sensitive to rare interactions induced by astrophysical neutrinos, cosmic rays, dark matter and heavy exotic particles. A series of mineral detectors of different ages could measure the time evolution of these fluxes, offering a unique window into the history of our solar system and the Milky Way. Mineral detector research is highly multidisciplinary, incorporating aspects of high energy physics, condensed matter physics, materials science, geoscience, and AI/ML for data analysis. Although realizing the scientific potential of mineral detectors poses many challenges, the MD$ν$DM community looks forward to the continued development of mineral detector experiments and the possible discoveries that mineral detectors could reveal.

physics.ins-det↗

arXiv2025

Nuclear recoil detection with color centers in bulk lithium fluoride

We present initial results on nuclear recoil detection based on the fluorescence of color centers created by nuclear recoils in lithium fluoride. We use gamma rays, fast and thermal neutrons, and study the difference in responses they induce, showing that this type of detector is rather insensitive to gamma rays. We use light-sheet fluorescence microscopy to image nuclear recoil tracks from fast and thermal neutron interactions deep inside a cubic-centimeter sized crystal and demonstrate automated feature extraction in three dimensions using machine learning tools. The number, size, and topology of the events agree with expectations based on simulations with TRIM. These results constitute the first step towards 10-1000g scale detectors with single-event sensitivity for applications such as the detection of dark matter particles, reactor neutrinos, and neutrons.

nucl-ex↗

arXiv2024

First-principles Spin and Optical Properties of Vacancy Clusters in Lithium Fluoride

Vacancy-cluster color centers in lithium fluoride have been studied in detail both theoretically and experimentally for over a century, giving rise to various applications in solid-state lasers, broadband photonic devices, and radiation dosimeters. These color centers are also attractive candidate platforms for applications in quantum information science, due to their spin properties and strong coupling to the crystal lattice, which allows their properties to be easily tuned. Here we present hybrid functional calculations of common vacancy defects in lithium fluoride, including their energetic, spin, and optical properties. We show that for a wide range of hybrid functional parameters tuned to match the experimental band gap, certain defects have little variation in their predicted optical properties. We further demonstrate that the parameters needed to satisfy the generalized Koopman's theorem and correctly position defect levels within the gap, can vary dramatically, even for different charge states of the same defect. Our work establishes the accuracy of the computationally lightweight hybrid-functional approach for predicting the optical and energetic properties of color centers in polar materials.

cond-mat.mtrl-sci↗

arXiv2024

Coactive-Staggered Feature in Weyl Materials for Enhancing the Anomalous Nernst Conductivity

Power generation through the anomalous Nernst effect in topological Weyl materials has several advantages over conventional thermoelectrics due to the transverse geometry. However, the magnitude of the anomalous Nernst conductivity (ANC) in most known materials is too small to be of practical use, and there exist few guiding principles for finding materials with optimal thermoelectric properties. This work shows that the ANC is maximal when there is a ``coactive-staggered" feature in the anomalous Hall conductivity (AHC). It is shown that a minimal arrangement of two Weyl pairs leads to such a feature, and tuning the separations between the pairs controls the temperature at which the ANC is maximal. Several methods are proposed for creating such arrangements of Weyl points starting from Dirac semimetal materials. It is also demonstrated how an existing coactive-staggered AHC in a Heusler material can be exploited, by collectively tuning the positions of the Weyl points through strain to further enhance the ANC. A modest 20% amplification of the ANC is achieved, even with relatively minor changes in Weyl point positions.

cond-mat.mtrl-sci↗

arXiv2024

Mineral Detection of Neutrinos and Dark Matter 2024. Proceedings

The second "Mineral Detection of Neutrinos and Dark Matter" (MDvDM'24) meeting was held January 8-11, 2024 in Arlington, VA, USA, hosted by Virginia Tech's Center for Neutrino Physics. This document collects contributions from this workshop, providing an overview of activities in the field. MDvDM'24 was the second topical workshop dedicated to the emerging field of mineral detection of neutrinos and dark matter, following a meeting hosted by IFPU in Trieste, Italy in October 2022. Mineral detectors have been proposed for a wide variety of applications, including searching for dark matter, measuring various fluxes of astrophysical neutrinos over gigayear timescales, monitoring nuclear reactors, and nuclear disarmament protocols; both as paleo-detectors using natural minerals that could have recorded the traces of nuclear recoils for timescales as long as a billion years and as detectors recording nuclear recoil events on laboratory timescales using natural or artificial minerals. Contributions to this proceedings discuss the vast physics potential, the progress in experimental studies, and the numerous challenges lying ahead on the path towards mineral detection. These include a better understanding of the formation and annealing of recoil defects in crystals; identifying the best classes of minerals and, for paleo-detectors, understanding their geology; modeling and control of the relevant backgrounds; developing, combining, and scaling up imaging and data analysis techniques; and many others. During the last years, MDvDM has grown rapidly and gained attention. Small-scale experimental efforts focused on establishing various microscopic readout techniques are underway at institutions in North America, Europe and Asia. We are looking ahead to an exciting future full of challenges to overcome, surprises to be encountered, and discoveries lying ahead of us.

astro-ph.CO↗

arXiv2023

Absence of backscattering in Fermi-arc-mediated conductivity of topological Dirac semimetal Cd$_{3}$As$_{2}$

Having previously been the subject of decades of semiconductor research, cadmium arsenide has now reemerged as a topological material, realizing ideal three-dimensional Dirac points at the Fermi level. These topological Dirac points lead to a number of extraordinary transport phenomena, including strong quantum oscillations, large magnetoresistance, ultrahigh mobilities, and Fermi velocities exceeding graphene. The large mobilities persist even in thin films and nanowires of cadmium arsenide, suggesting the involvement of topological surface states. However, computational studies of the surface states in this material are lacking, in part due to the large 80-atom unit cell. Here we present the computed Fermi arc surface states of a cadmium arsenide thin film, based on a tight-binding model derived directly from the electronic structure. We show that despite the close proximity of the Dirac points, the Fermi arcs are very long and straight, extending through nearly the entire Brillouin zone. The shape and spin properties of the Fermi arcs suppress both back- and side- scattering at the surface, which we show by explicit integrals over the phase space. The introduction of a small symmetry-breaking term, expected in a strong electric field, gaps the electronic structure, creating a weak topological insulator phase that exhibits similar transport properties. Crucially, the mechanisms suppressing scattering in this material differ from those in other topological materials such as Weyl semimetals and topological insulators, suggesting a new route for engineering high-mobility devices based on Dirac semimetal surface states.

cond-mat.str-el↗

arXiv2023

Antiferromagnetic $\mathbb{Z}_2$ topological metal near the metal-insulator transition in MnS$_2$

Antiferromagnetic (AFM) semiconductor MnS$_2$ possesses both high-spin and low-spin magnetic phases that can be reversibly switched by applying pressure. With increasing pressure, the high-spin state undergoes pressure-induced metalization before transforming into a low-spin configuration, which is then closely followed by a volume collapse and structural transition. We show that the pressure driven band inversion is in fact topological, resulting in an antiferromagnetic $\mathbb{Z}_2$ topological metal (Z2AFTM) phase with a small gap and a Weyl metal phase at higher pressures, both of which precede the spin-state crossover and volume collapse. In the Z2AFTM phase, the magnetic order results in a doubling of the periodic unit cell, and the resulting folding of the Brillouin zone leads to a $\mathbb{Z}_2$ topological invariant protected by the persisting combined time-reversal and half-translation symmetries. Such a topological phase was proposed theoretically by Mong, Essin, and Moore in 2010 for a system with AFM order on a face-centered cubic (FCC) lattice, which until now has not been found in the pool of real materials. MnS$_2$ represents a realization of this original proposal through AFM order on the Mn FCC sublattice. A rich phase diagram of topological and magnetic phases tunable by pressure, establishes MnS$_2$ as a candidate material for exploring magnetic topological phase transitions and for potential applications in AFM spintronics.

cond-mat.mtrl-sci↗

arXiv2023

Intrinsic Origin and Enhancement of Topological Responses in Ferrimagnetic Antiperovskite Mn4N

Using first-principles calculations we investigate the intrinsic origins of the anomalous Hall effect (AHE) and the anomalous Nernst effect (ANE) in antiperovskite ferrimagnet Mn4N. We predict that the AHE is significantly enhanced under both compressive and tensile strain, however, the ANE generally decreases under epitaxial strain, except for 1% compressive strain. We connect this behavior to the evolution of the Berry curvature with strain, suggesting similar strategies for achieving large AHE and ANE changes with modest amounts of strain. Finally, we find that the non-monotonic characteristics of the AHE and ANE stem from the formation and movement of new Weyl points at the periphery of the Brillouin Zone under compressive and tensile strains.

cond-mat.mtrl-sci↗

arXiv2023

Database of semiconductor point-defect properties for applications in quantum technologies

Solid-state point defects are attracting increasing attention in the field of quantum information science, because their localized states can act as a spin-photon interface in devices that store and transfer quantum information, which have been used for applications in quantum computing, sensing, and networking. In this work we have performed high-throughput calculations of over 50,000 point defects in various semiconductors including diamond, silicon carbide, and silicon. Focusing on quantum applications, we characterize the relevant optical and electronic properties of these defects, including formation energies, spin characteristics, transition dipole moments, zero-phonon lines. We find 2331 composite defects which are stable in intrinsic silicon, which are then filtered to identify many new optically bright telecom spin qubit candidates and single-photon sources. All computed results and relaxed defect structures are made publicly available online at quantumdefects.com, a living database of defect characteristics which will be continually expanded with new defects and properties, and will enable researchers to select defects tailored to their applications.

quant-ph↗