arXiv subjects

Andrey Kutepov

Publications and source records attributed to Andrey Kutepov.

8 recordsLinked to original sources

arXiv2026

Key Role of Charge Disproportionation in Monoclinic Semiconducting Fe$_2$PO$_5$, a Room-Temperature d-Wave Altermagnet Candidate

$β$-Fe$_2$PO$_5$ is an emerging room-temperature d-wave altermagnet featuring quasi-one-dimensional crystal and magnetic structures, orthogonal transport channels for opposite spins, and large band spin splitting, which is a promising material for next-generation spintronics and magnonics. However, its crystal and electronic structures remain inconclusive. Here, joint experimental and theoretical studies confirm and explain the appearance of its monoclinic structure and semiconducting band gap. We discover that an electronic instability appears in the tetragonal metallic state as the joint effect of density functional theory and Hubbard U correction (DFT+U) and results in a charge disproportionation, which in turn stabilizes the monoclinic distortion with narrow gap formation. The successful capture of this effect within DFT+U requires accounting for the relevant symmetry-breaking energy-lowering channels -- charge disproportionation and structural distortion; otherwise, tetragonal-symmetry-constrained calculations yield only a metallic state. Fe$_2$PO$_5$ is thus best described as a correlation- and hybridization-assisted, distortion-coupled, charge-disproportionated semiconductor. It represents a rare room-temperature semiconducting d-wave altermagnet. It also provides a rare platform for studying the coexistence of altermagnetism and charge density wave in quasi-one-dimensional systems.

cond-mat.mtrl-sci↗

arXiv2025

Discovery and Synthesis of a Family of Boride Altermagnets

Borides are a rich material family. To push the boundaries of borides' properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides TM$_2$B$_2$ (T = 3d, M = 4d/5d transition metals). We find that TM$_2$B$_2$ in the FeMo$_2$B$_2$-type and CoW$_2$B$_2$-type structures form a large family of stable/metastable materials of 120 members. Among them, we identify 40 materials with stable magnetic solutions. Further, we discover 11 altermagnets in the FeMo$_2$B$_2$-type structure. So far, boride altermagnets are rare. In these altermagnets, T = Fe or Mn atoms are arranged in parallel T-chains with strong ferromagnetic intrachain couplings and antiferromagnetic interchain couplings. They simultaneously exhibit electronic band spin splitting, typical of ferromagnetism, and zero net magnetization, typical of antiferromagnetism. They also exhibit magnonic band chiral splitting. Both effects originate from the unique altermagnetic symmetries crucially constrained by the nonmagnetic atoms in the structure. Transport properties of relevance to spintronic applications, including the strain-induced spin-splitter effect and anomalous Hall effect, are predicted. An iodine-assisted synthesis method for TM$_2$B$_2$ is developed, using which 7 of the predicted low-energy phases are experimentally synthesized and characterized, including 4 altermagnets. This work expands the realm of borides by offering new opportunities for studying altermagnetism and altermagnons in borides. It also provides valuable insights into the discovery and design of altermagnets. By demonstrating that altermagnets can exist as families sharing a common motif, this work paves a feasible route for discovering altermagnets by elemental substitutions and high-throughput computations.

cond-mat.mtrl-sci↗

arXiv2025

The electronic structure, crystal fields, and magnetic anisotropy in RECo$_5$ magnets

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that define the physics of RECo$_5$ (RE = rare earth atom) materials. The magnetic moments and anisotropy of 4\textit{f} atoms are obtained using several approaches, including anisotropic 4\textit{f}-charge density-constrained DFT and DFT+HI methods. We also suggest the introduction of 'penalty' functional for obtaining correct variational total energy in the traditional Hund's rule-constrained DFT-based techniques. The applicability and future extensions are discussed. The proposed combination of methods is potentially suitable for high-throughput computational searches of new rare-earth-containing magnetic materials.

cond-mat.mtrl-sci↗

arXiv2019

ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. This package can be extended for future developments to implement other methodologies to treat CES

cond-mat.str-el↗

arXiv2016

Strength and scales of itinerant spin fluctuations in 3d paramagnetic metals

The full spin density fluctuations (SDF) spectra in 3d paramagnetic metals are analyzed from first principles using the linear response technique. Using the calculated complete wavevector and energy dependence of the dynamic spin susceptibility, we obtain the most important, but elusive, characteristic of SDF in solids: on-site spin correlator (SC). We demonstrate that the SDF have a mixed character consisting of interacting collective and single-particle excitations of similar strength spreading continuously over the entire Brillouin zone and a wide energy range up to femtosecond time scales. These excitations cannot be adiabatically separated and their intrinsically multiscale nature should be always taken into account for a proper description of metallic systems. Overall, in all studied systems, despite the lack of local moment, we found a very large SC resulting in an effective fluctuating moment of the order of several Bohr magnetons.

cond-mat.mtrl-sci↗

arXiv2016

First-principles treatment of Mott insulators: linearized QSGW+DMFT approach

The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of quantum materials cannot be predicted by the properties of individual electrons. One of the examples of scientific importance is strongly correlated electron system. Neither localized nor itinerant behaviors of electrons in partially filled 3d, 4f, and 5f orbitals give rise to rich physics such as Mott insulators, high-temperature superconductors, and superior thermoelectricity, but hinder quantitative understanding of low-lying excitation spectrum. Here we present a new first-principles approach to strongly correlated solids. It is Q4 based on a combination of the quasiparticle self-consistent GW approximation and the dynamical mean-field theory. The sole input in this method is the projector to the set of correlated orbitals for which all local Feynman graphs are being evaluated. For that purpose, we choose very localized quasiatomic orbitals spanning large energy window, which contains most strongly hybridized bands, as well as upper and lower Hubbard bands. The self-consistency is carried out on the Matsubara axis. This method enables the first-principles study of Mott insulators in both their paramagnetic and antiferromagnetic phases. We illustrate the method on the archetypical charge transfer correlated insulators La2CuO4 and NiO, and obtain spectral properties and magnetic moments in good agreement with experiments.

cond-mat.str-el↗

arXiv2011

Electronic Correlation and Transport Properties of Nuclear Fuel Materials

Actinide elements, such as uranium and plutonium, and their compounds are best known as nuclear materials. When engineering optimal fuel materials for nuclear power, important thermophysical properties to be considered are melting point and thermal conductivity. Understanding the physics underlying transport phenomena due to electrons and lattice vibrations in actinide systems is a crucial step toward the design of better fuels. Using first principle LDA+DMFT method, we conduct a systematic study on the correlated electronic structures and transport properties of select actinide carbides, nitrides, and oxides, many of which are nuclear fuel materials. We find that different mechanisms, electrons--electron and electron--phonon interactions, are responsible for the transport in the uranium nitride and carbide, the best two fuel materials due to their excellent thermophysical properties. Our findings allow us to make predictions on how to improve their thermal conductivities.

cond-mat.str-el↗

arXiv2009

Ground State Properties of Simple Elements from GW Calculations

A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear augmented plane wave (FLAPW) method at each iteration of a self-consistent cycle. With our approach we are able to calculate total energy as a function of the lattice parameter. Ground state properties calculated for Na, Al, and Si compare well with experimental data.

cond-mat.str-el↗