First-principles approach to electrorotation assay

First-principles approach to electrorotation assay

We have presented a theoretical study of electrorotation assay based on the spectral representation theory. We consider unshelled and shelled spheroidal particles as an extension to spherical ones. From the theoretical analysis, we find that the coating can change the characteristic frequency at which the maximum rotational angular velocity occurs. The shift in the characteristic frequency is a...

Alternative approach to separable first-principles pseudopotentials.

First-principles approach to lattice-mediated magnetoelectric effects.

We present a first-principles scheme for the computation of the linear magnetoelectric response of magnetic insulators. We focus on the lattice-mediated part of the response, which we argue can be expected to be dominant in materials displaying strong magnetoelectric couplings. We apply our method to Cr2O3 and show that its low-temperature response has a significant lattice character.

A first-principles approach to transition states of diffusion.

We propose a first-principles approach for treating the unstable vibrational mode of transition states in solid-state diffusion. It allows one to determine a number of fundamental quantities associated with the transition state, in particular the enthalpy and entropy of migration and the characteristic vibrational frequency, along with their temperature dependences. Application to pure face ce...

First-principles approach to dielectric response of graded spherical particles

We have studied the effective response of composites of spherical particles each having a dielectric profile which varies along the radius of the particles. We developed a first-principles approach to compute the dipole moment of the individual spherical particle and hence the effective dielectric response of a dilute suspension. The approach has been applied to two model dielectric profiles, f...