Related papers: The role of intermolecular interactions in stabili…

We report on the temperature dependence of birefringence and of the static dielectric permittivity tensor in a series of binary mixtures between the symmetric, bent-shaped, 1",9"-bis(4-cyanobiphenyl-4'-yl) nonane (CB9CB) dimer and the…

Photo-polymerization of a reactive mesogen mixed with a mesogenic dimer, shown to exhibit the twist-bend nematic phase ($N_{TB}$), reveals the complex structure of the self-deformation patterns observed in planar cells. The polymerized…

Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…

The nature of the correlated phases found in some graphene heterostructures is under debate. We use dynamical mean-field theory (DMFT) to analyze the effect of local correlations close to half-filling on one of such systems, the ABC…

The twist-bend nematic liquid crystal phase is a three-dimensional fluid in which achiral bent molecules spontaneously form an orientationally ordered macroscopically chiral heliconical winding of molecular scale pitch, in absence of…

We compare two crystallographic phases of the low-dimensional WP$_2$ to better understand features of electron-electron and electron-phonon interactions in topological systems. The topological $\beta$-phase, a Weyl semimetal with a giant…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…

Engineering the synthetic nanopores through lipid bilayer membrane to access the interior of a cell is a long persisting challenge in biotechnology. Here, we demonstrate the stability and dynamics of a tile-based 6-helix DNA nanotube (DNT)…

Twist-bend (Ntb) and ferroelectric (NF) nematic liquid crystals exhibit several novel effects and new physical properties. The question of what happens in binary mixtures is interesting as a matter of curiosity and pure science. Here, we…

Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…

Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…

We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…

Discrete time crystals (DTCs) are emergent non-equilibrium phases of periodically driven many-body systems, with potential applications ranging from quantum computing to sensing and metrology. There has been significant recent interest in…

The Co-intercalated NbS$_2$ (Co$_{1/3}$NbS$_2$) compound exhibits large anomalous Hall conductance, likely due to the non-coplanar magnetic ordering of Co spins. In this work, we study the relation between this novel magnetism and the…

Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties,…

We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…

Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…

Strongly interacting electrons in solid-state systems often display tendency towards multiple broken symmetries in the ground state. The complex interplay between different order parameters can give rise to a rich phase diagram. Here, we…

In this experimental and theoretical study, we examine the equilibrium shapes of quasitwo-dimensional twist-bend nematic (Ntb) drops formed within a planarly aligned nematic layer of the liquid crystal CB7CB. Initially, at the setting point…