Related papers: A fundamental requirement for crystal-field parame…
On the basis of the point charge model, we formulate the crystalline electronic field (CEF) Hamiltonian $H_{\rm CEF}$ in the rare-earth based quasicrystal (QC) and approximant crystal (AC) with ligand ions located at pseudo 5-fold…
For flow-enhanced crystallization in fiber spinning, the viscoelastic two-phase fiber models by Doufas et al. (J. Non-Newton. Fluid Mech., 2000) and Shrikhande et al. (J. Appl. Polym. Sci., 2006) are state of the art. However, the boundary…
It is shown that the homogeneous cooling state (HCS) for a heavy impurity particle in a granular fluid supports two distinct phases. The order parameter $\phi$ is the mean square velocity of the impurity particle relative to that of a fluid…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
Using the previously developed model we revisit the problem of the electric field induced polarization rotation in antiferroelectric crystals of squaric acid. We test an alternative set of the model parameters, according to which the dipole…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
A technique for obtaining efficient bulk second order susceptibility in non centro-symmetric Photonic Crystals (PC) made from centro-symmetric materials is discussed. The effect is based on the electric quadrupole effect, strong…
We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal field parameters of transition metal impurities in insulator hosts. Through constrained density functional calculations, OCP obtains the…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
The electronic transport properties of heavy-fermion systems were calculated based on a semiphenomenological approach to the lattice non-crossing approximation in the limit of infinite local correlations augmented by crystal-field effects.…
Neutron time-of-flight spectroscopy has been employed to study the crystal-field splitting of Pr$^{3+}$ in the pyrochlore stannate Pr$_{2}$Sn$_{2}$O$_{7}$. The crystal field has been parameterized from a profile fit to the observed neutron…
A criterion is derived for the determination of parameter domains of first order phase transitions in quantum mechanical tunneling models. The criterion is tested by application to various models, in particular to some which have been used…
The dynamics at the critical-point of a general first-order quantum phase transition in a finite system is examined, from an algebraic perspective. Suitable Hamiltonians are constructed whose spectra exhibit coexistence of states…
We consider the class of quantum spin chains with arbitrary $U_q(\mathfrak{sl}_2)$-invariant nearest neighbor interactions, sometimes called $\textrm{SU}_q(2)$ for the quantum deformation of $\textrm{SU}(2)$, for $q>0$. We derive sufficient…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…