Related papers: The role of intermolecular interactions in stabili…
Twisted homobilayer transition metal dichalcogenide (TMD) offers a versatile platform for exploring band topology, interaction-driven phases, and magnetic orders. We study the interaction-driven phases in twisted TMD homobilayers and their…
Dimeric compounds forming twist-bend nematic, Ntb, phase show unusual optical texture related to the formation of arrays of focal conic defects. Some of the focal conics show submicron internal structure with 8 nm periodicity, which is very…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
Monte Carlo simulation performed on a lattice system of biaxial molecules possessing $D_{2h}$ symmetry and interacting with a second rank anisotropic dispersion potential yields three distinct macroscopic phases depending on the biaxiality…
We report a dynamic light scattering study of the fluctuation modes in a thermotropic liquid crystalline mixture of monomer and dimer compounds that exhibits the twist-bend nematic ($\mathrm{N_{TB}}$) phase. The results reveal a spectrum of…
The potassium-doped p-terphenyl compounds were synthesized in recent experiments and the superconductivity with high transition temperatures were reported, but the atomic structure of potassium-doped p-terphenyl is unclear. In this paper,…
Ferroelectric nematic liquid crystals represent not only interesting fundamental science, but they also hold promise for storage capacitors with high power density or new information display technology having sub-millisecond switching. In…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…
We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…
In this work, we perform first principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni2MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite…
We investigate the robustness of {\it virtual} topological states -- topological phases away from the Fermi energy -- against the electron-electron interaction and band filling. As a case study, we employ a realistic model to investigate…
We theoretically study the competition among different electronic phases in molecular conductors $\kappa$-(BEDT-TTF)$_2$X. The ground-state properties of a 3/4-filled extended Hubbard model with the $\kappa$-type geometry are investigated…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
In two dimensional nematics, topological defects are point like singularities with both a charge and a phase. We study topological defects within curved nematic textures on the surface of a cylinder. This allows us to isolate the effect of…
NMR measurements on a selectively deuteriated liquid crystal dimer CB-C9-CB exhibiting two nematic phases show that the molecules in the lower temperature nematic phase, Nx, experience a chiral environment and are ordered about a unique…
Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
The recently discovered twist-bend nematic phase, $\rm N_{tb}$, is a non-uniform equilibrium nematic phase that presents a spontaneous bend with a precession of the nematic director, $\textbf{n}$, on a conical helix with a tilt angle…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…