Related papers: First principles based atomistic modeling of phase…
The paper describes heterostructures spontaneously formed in PMN-PT single crystals cooled under bias electric field applied along [001]pc and then zero-field-heated in the vicinity of the so-called depoling temperature. In particular,…
Heavy fermion materials are compounds in which localized $f$-orbitals hybridize with delocalized $d$ ones, leading to quasiparticles with large renormalized masses. The presence of strongly correlated $f$-electrons at the Fermi level may…
Nanostructured ferroelectrics display exotic multidomain configurations resulting from the electrostatic and elastic boundary conditions they are subject to. While the ferroelectric domains appear frozen in experimental images, atomistic…
The ferroelectric nematic phase (NF) is a recently discovered phase of matter in which the orientational order of the conventional nematic liquid crystal state is augmented with polar order. Atomistic simulations suggest that the polar NF…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
We investigate nuclear pasta phases appearing in hot neutron-star matter based on the compressible liquid-drop model, where the matter consists of a dense liquid phase and a dilute gas phase separated by a sharp interface. The surface…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
In this work we calculate the equation of state of nuclear matter for different proton fractions at zero and finite temperature within the Thomas Fermi approach considering three different parameter sets: the well-known NL3 and TM1 and a…
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…
Piezoelectric PZT solid solutions were studied as a function of pressure and temperature. Moderate pressure is found to induce phase transitions to monoclinic phases (Cm,Cc) for Ti-rich PZT, which are the same ferroelectric phases…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
The effect of Cu substitution on the stability of the CuMnAs tetragonal phase was studied both experimentally and by ab initio calculations. Polycrystalline samples with various compositions Cu$_{1+x}$Mn$_{1-x}$As $(x = 0 - 0.5)$ were…
Thin films of (1-x)BiFeO<sub>3</sub>-xPbTiO<sub>3</sub> (BF-xPT) with x ~ 0.60 were fabricated on Pt/Si substrates by chemical solution deposition of precursor BF and PT layers alternately in three different multilayer configurations. These…
A mechanically coupled phase-field model is proposed for the first time to simulate the peculiar behavior of relaxor ferroelectrics. Based on the random field theory for relaxors, local random fields are introduced to characterize the…
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…
We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better…
In response to recent proton spin relaxation-time measurements on NiCu(pba)(H$_2$O)$_3$$\cdot$2H$_2$O with ${pba}=1,3{-propylenebis(oxamato)}$, which is an excellent one-dimensional ferrimagnetic Heisenberg model system of spin-$(1,{1/2})$,…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…