Related papers: Modeling phase transformations in Mn-rich disorder…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
Two-dimensional (2D) transition metal dichalcogenide (TMD) van der Waals heterostructures (vdWHs) hold promise for high-performance electronics, but their large-scale synthesis remains limited by size constraints and alloying…
The bilayer heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics.…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
Molecular orbital (MO) systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of…
The subtle interplay of randomness and quantum fluctuations at low temperatures gives rise to a plethora of unconventional phenomena in systems ranging from quantum magnets and correlated electron materials to ultracold atomic gases.…
While most phase transformations, e.g. ferroelectric or ferromagnetic, can be first or second order depending on external applied fields, martensitic transformations in metallic alloys are nearly universally first order. We demonstrate that…
he manifestation of intra-molecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately understood for isolated molecules and uni-molecular processes.…
The kagome lattice, with its inherent frustration, hosts a plethora of exotic phenomena, including the emergence of $3\mathbf{q}$ charge density wave order. The high rotational symmetry, required to realize such an unconventional charge…
Dimethylammonium magnesium formate, [(CH$_3$)$_2$NH$_2$][Mg(HCOO)$_3$] or DMAMgF, is a model to study high temperature hybrid perovskite-like dielectrics. This compound displays a phase transition from para to ferroelectric at about 260~K.…
Transition metal oxides with a wide variety of electronic and magnetic properties offer an extraordinary possibility to be a platform for developing future electronics based on unconventional quantum phenomena, for instance, the topology.…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
The advent of novel high-entropy oxides has sparked substantial research interest due to their exceptional functional properties, which often surpass the mere sum of their constituent elements' characteristics. This study introduces a…
We propose and investigate the properties of a digital ferromagnetic heterostructure (DFH) consisting of a $\delta$-doped layer of Mn in Si, using \textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic order of the…
This study investigates Mn-Zn ferrites (nominal composition \ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\ce{Si^{4+}}), trivalent (\ce{Co^{3+}}), and divalent (\ce{Ca^{2+}}, \ce{Mg^{2+}}, \ce{Sn^{2+}}) ions. We…
Ferromagnetism is most common in transition metal compounds but may also arise in low-density two-dimensional electron systems, with signatures observed in silicon, III-V semiconductor systems, and graphene moir\'e heterostructures. Here we…
Tetragonal distorted spinel of CuMn2-xTixO4 (x = 0, 0.25 and 0.50) was prepared by solid state reaction method followed by neutron diffraction, FTIR spectroscopy, dielectric spectroscopy and magnetization measurements. The neutron…
We present the results of detailed dielectric investigations of the relaxation dynamics in DyMnO$_3$ multiferroic manganite. Strong low-frequency relaxation process near the paraelectric-ferroelectric phase transition is observed. The high…