Related papers: First principle based phase stability in PMN-xPT
We investigate the dynamics and stationary states of a semiconductor exciton-polariton condensate in a double well potential. We find that upon the population build up of the polaritons by above-threshold laser pumping, coherence relaxation…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
Extensive computer simulations are performed for a few model glass-forming liquids in both two and three dimensions to study their dynamics when a randomly chosen fraction of particles are frozen in their equilibrium positions. For all the…
Here we report the linear viscoelastic properties of amorphous poly(tetramethylene oxide) (PTMO), which is one of the key components in synthesizing segmented polyurethane (PU) elastomers. The temperature and molecular weight dependent…
Relaxor ferroelectrics are difficult to study and understand. The experiment shows that at low energy scattering there is an acoustic mode, an optic mode, dynamic quasi-elastic scattering and strictly elastic scattering as well as Bragg…
Some of (1-x)NaNbO_3-(x)ABO_3 perovskite solid solutions exhibit a dramatic diffusion of the dielectric permittivity epsilon' maximum and relaxor-type behavior when the second component concentration exceeds a threshold value x_0. The…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
It is known that multidimensional complex potentials obeying $\mathcal{PT}$-symmetry may possess all real spectra and continuous families of solitons. Recently it was shown that for multi-dimensional systems these features can persist when…
The stability of spin-glass (SG) phase is analyzed in detail for a fermionic Ising SG (FISG) model in the presence of a magnetic transverse field $\Gamma$. The fermionic path integral formalism, replica method and static approach have been…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
We study the stability of the ordinary Landau Fermi liquid phase for interacting, spinless electrons. We require causality and demand that the Pauli principle be obeyed. We find a phase diagram determined by two parameters: the particle…
Understanding and controlling spin relaxation in molecular qubits is essential for developing chemically tunable quantum information platforms. We present a fully first-principles framework for computing the spin relaxation tensor in a…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
Temperature dependent structural changes in a nearly pure monoclinic phase composition (x=0.525) of Pb(Zr_xTi_1-x)O_3 (PZT) have been investigated using Rietveld analysis of high-resolution synchrotron powder x-ray diffraction data and…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
We study the relaxation dynamics of a run and tumble particle in a one-dimensional piecewise linear potential $U(x)=b|x|$, from delta-function initial conditions at $x=0$ to steady state. In addition to experiencing active telegraphic…
An initial-boundary value problem for the multidimensional type III thermoelaticity for a nonsimple material with a center of symmetry is considered. In the linear case, the well-posedness with and without Kelvin-Voigt and/or frictional…