259 citations · 853 across the 26 of their papers we have counts for
27 papers
Hidden orders in spin-orbit entangled correlated insulators
Leonid V. Pourovskii, Dario Fiore Mosca, Lorenzo Celiberti +3
In many materials, ordered phases and their order parameters are easily characterized by standard experimental methods. "Hidden order" refers to a phase transition in which an orde…
High thermoelectric power factor through topological flat bands
Fabian Garmroudi, Illia Serhiienko, Simone Di Cataldo +11
Thermoelectric (TE) materials are useful for applications such as waste heat harvesting or efficient and targeted cooling. While various strategies towards superior thermoelectrics…
Non-collinear magnetism engendered by a hidden another order
Sergii Khmelevskyi, Leonid V. Pourovskii
Standard microscopic approach to magnetic orders is based on assuming a Heisenberg form for inter-atomic exchange interactions. These interactions are considered as a driving force…
High thermoelectric performance in metallic NiAu alloys
Fabian Garmroudi, Michael Parzer, Alexander Riss +5
Thermoelectric (TE) materials seamlessly convert thermal into electrical energy and vice versa, making them promising for applications such as power generation or cooling. Although…
Suppressed fluctuations as the origin of the static magnetic order in strained SrRuO
Bongjae Kim, Sergii Khmelevskyi, Cesare Franchini +1
Combining first principle density functional calculations and Moriya's self-consistent renormalization theory, we explain the recently reported counterintuitive appearance of an or…
Interplay between multipolar spin interactions, Jahn-Teller effect and electronic correlation in a insulator
Dario Fiore Mosca, Leonid V. Pourovskii, Beom Hyun Kim +5
In this work we study the complex entanglement between spin interactions, electron correlation and Janh-Teller structural instabilities in the 5d spin-orb…
Hidden order and multipolar exchange striction in a correlated f-electron system
Leonid V. Pourovskii, Sergii Khmelevskyi
The nature of order in low-temperature phases of some materials is not directly seen by experiment. Such "hidden orders" (HO) may inspire decades of research to identify the mechan…
Ising superconductivity and magnetism in NbSe
Darshana Wickramaratne, Sergii Khmelevskyi, Daniel F. Agterberg +1
Recent studies on superconductivity in NbSe have demonstrated a large anisotropy in the superconducting critical field when the material is reduced to a single monolayer. Motiv…
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO and NaOsO
Peitao Liu, Jiangang He, Bongjae Kim +4
Despite similar chemical compositions, LiOsO and NaOsO exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO…
SrRuO-SrTiO heterostructure as a possible platform for studying unconventional superconductivity in SrRuO
Bongjae Kim, Sergii Khmelevskyi, Cesare Franchini +2
There is intense controversy around the unconventional superconductivity in strontium ruthenate, where the various theoretical and experimental studies suggest diverse and mutually…
Osmates on the verge of a Hund's-Mott transition: The different fates of NaOsO and LiOsO
Daniel Springer, Bongjae Kim, Peitao Liu +6
We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO and LiOsO. Our first-principle many-body analysis demon…
Electron transport in high-entropy alloys: AlCrFeCoNi as a case study
J. Kudrnovský, V. Drchal, F. Máca +2
The high-entropy alloys AlCrFeCoNi exist over a broad range of Al concentrations (). With increasing Al content their structure is changed from the fcc to bcc phas…
Nature of the magnetic moment of cobalt in ordered FeCo alloy
Arsenii Gerasimov, Lars Nordström, Sergii Khmelevskyi +2
The magnets are typically classified into Stoner and Heisenberg type, depending on the itinerant or localized nature of the constituent magnetic moments. In this work, we investiga…
Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3
Sabine Dobrovits, Bongjae Kim, Michele Reticcioli +3
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting…
Quadrupolar Superexchange Interactions, Multipolar Order and Magnetic Phase Transition in UO
Leonid V. Pourovskii, Sergii Khmelevskyi
The origin of non-collinear magnetic order in UO is studied by an ab initio dynamical-mean-field-theory framework in conjunction with a linear-response approach for evaluatin…
Correlated excited states in the narrow gap band semiconductor FeSi and antiferromagnetic screening of local spin moments
Sergii Khmelevskyi, Georg Kresse, Peter Mohn
The physical properties of the semiconductor FeSi with very narrow band gap, anomalous behavior of the magnetic susceptibility and metal-insulator transition at elevated temperatur…
Longitudinal integration measure in classical spin space and its application to first-principle based simulations of the high temperature magnetism of Fe and Ni
Sergii Khmelevskyi
The classical Heisenberg type spin Hamiltonian is widely used for simulations of finite temperature properties of magnetic metals often using parameters derived from first principl…
Competing magnetic interactions in spin-1/2 square lattice: hidden order in SrVO
Bongjae Kim, Sergii Khmelevskyi, Peter Mohn +1
With decreasing temperature SrVO undergoes two structural phase transitions, tetragonal-to-orthorhombic-to-tetragonal, without long-range magnetic order. Recent experiments…
Transport properties of iron at the Earth's core conditions: the effect of spin disorder
V. Drchal, J. Kudrnovský, D. Wagenknecht +2
The electronic and thermal transport properties of the Earth's core are crucial for many geophysical models such as the geodynamo model of the Earth's magnetic field and of its rev…
Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor SrRuO
Bongjae Kim, Sergii Khmelevskyi, I. I. Mazin +2
SrRuO is the best candidate for spin-triplet superconductivity, an unusual and elusive superconducting state of fundamental importance. In the last three decades SrRuO$…
Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO
Bongjae Kim, Peitao Liu, Zeynep Ergönenc +3
In systems where electrons form both dispersive bands and small local spins, we show that changes of the spin configuration can tune the bands through a Lifshitz transition, result…
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site…
Antiferromagnetism in Ru2MnZ (Z=Sn, Sb, Ge, Si) full Heusler alloys: effects of magnetic frustration and chemical disorder
Sergii Khmelevskyi, Eszter Simon, Laszlo Szunyogh
We present systematic theoretical investigations to explore the microscopic mechanisms leading to the formation of antiferromagnetism in Ru2MnZ (Z= Sn,Sb,Ge,Si) full Heusler alloys…
One-dimensional magnetism in one-dimensional metallic chains in bulk MnB4
S. Khmelevskyi, J. Redinger, A. B. Shick +1
We have investigated from first-principles an electronic structure and magnetism in MnB4 compound with experimentally observed orthorhombic C12/m1 structure. It is found that Mn te…