Related papers: Resolving the structure of TiBe$_{12}$
Using the full potential linearized augmented plane wave plus local orbitals method we determine ab-initio the lattice parameters of tetragonally distorted Co2TiSn in the L21 structure. The tetragonal lattice parameter c is determined as a…
A model is presented from which the observed morphology of the inner mitochondrial membrane can be inferred as minimizing the system's free energy. Besides the usual energetic terms for bending, surface area, and pressure difference, our…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
We develop the formulation of turbulence in terms of the functional integral over the phase space configurations of the vortex cells. The phase space consists of Clebsch coordinates at the surface of the vortex cells plus the Lagrange…
We investigate thermal fluctuations in a smectic A phase of an amphiphile-solvent mixture with molecular dynamics simulations. We use an idealized model system, where solvent particles are represented by simple beads, and amphiphiles by…
For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability…
Structural, vibrational and dielectric properties of (Pb1-xBix)(Ti1-xMnx)O3 (PBTM) (0 x 0.50) polycrystalline ceramics have been examined as a function of temperature. Synchrotron-based powder x-ray diffraction was employed to confirm phase…
We study the realization of lattice models, where cold atoms and molecules move as extra particles in a dipolar crystal of trapped polar molecules. The crystal is a self-assembled floating mesoscopic lattice structure with quantum dynamics…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
The twist-bend nematic phase, $N_{\rm TB}$, may be viewed as a heliconical molecular arrangement in which the director $\bf n$ precesses uniformly about an extra director field, $\bf t$. It corresponds to a nematic ground state exhibiting…
Pursuing topological phase and matter in a variety of systems is one central issue in current physical sciences and engineering. Motivated by the recent experimental observation of corner states in acoustic and photonic structures, we…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
We present a general theory for the equilibrium structure of cylindrical tubules and helical ribbons of chiral lipid membranes. This theory is based on a continuum elastic free energy that permits variations in the direction of molecular…
Epitaxial films which contains more than one crystallographic orientation are of interest due to the possibility of altered magnetic, electrical, and optical properties. Thin films of FeSe have been grown on single-crystal MgO substrates…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
The energy landscape of Mg(BH4)2 under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P-4 and I41/acd are predicted to be lower in enthalpy, by 15.4 kJ/mol and 21.2 kJ/mol,…
We investigate the phase structure and the equation of state (EoS) for dense two-color QCD (QC$_2$D) at low temperature ($T = 40$ MeV, $32^4$ lattice) for the purpose of extending our previous works~\cite{Iida:2019rah, Iida:2022hyy} at…
Recent experiments on ultracold dipoles in optical lattices open exciting possibilities for the quantum simulation of extended Hubbard models. When considered in one dimension, these models present at unit filling a particularly interesting…
The structure, magnetic properties, and lattice dynamics of ordered Fe-Pt alloys with three stoichiometric compositions, Fe$_3$Pt, FePt and FePt$_3$, have been investigated using the density functional theory. Additionally, the existing…