Related papers: Molecular dynamics simulation of the order-disorde…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
When compressed, certain lattices undergo phase transitions that may allow nuclei to gain significant kinetic energy. To explore the dynamics of this phenomenon, we develop a framework to study Coulomb coupled N-body systems constrained to…
Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…
We present molecular-dynamic simulations of memory resistors (memristors) including the crystal field effects on mobile ionic species such as oxygen vacancies appearing during operation of the device. Vacancy distributions show different…
Traditional classifications of crystalline phases focus on nuclear degrees of freedom. Through examination of both electronic and nuclear structure, we introduce the concept of an electronic plastic crystal. Such a material is classified by…
The magnetic structure and the multiferroic relaxation dynamics of NaFeGe$_2$O$_6$ were studied by neutron scattering on single crystals partially utilizing polarization analysis. In addition to the previously reported transitions, the…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
In the R1/2D1/2MnO3 manganites (R: rare earth, D: divalent cation), the structural phase transition at Tco is commonly interpreted as a concomitant charge and orbital ordering (CO/OO) process driven by a cooperative Jahn-Teller effect and…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light-matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create…
Within the framework of the Landau-Lifshitz-Gilbert equation, using permalloy parameters, we study the statics and dynamics of flat circular magnetic nano-structures with an in-plane magnetic vortex configuration, putting particular…
Hyperfine interactions couple nuclear and electronic degrees of freedom. The present work explores how hyperfine coupling within the Tm ions in TmVO$_4$ single crystals affects an electronic ferroquadrupole ordered ground state and its…
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…
We detect the persistence of the solidification and order-disorder first-order transition lines in the phase diagram of nanocrystalline Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8}$ vortex matter down to a system size of less than hundred vortices. The…
We report the temperature-dependent synchrotron based X-ray diffraction analysis of NASICON type Na$_3$FeCr(PO$_4$)$_3$ sample, which undergoes a symmetry-lowering structural transition from a monoclinic ($C2/c$) phase with long-range…
Periodic nanostructures can display the dynamics of arrays of atoms while enabling the tuning of interactions in ways not normally possible in Nature. We examine one dimensional arrays of a ``synthetic atom,'' a one dimensional ring with a…
Drawing inspiration from the recent breakthroughs in the \ce{Na_{2}BaCo(PO_{4})_{2}} quantum magnet, renowned for its spin supersolidity phase and its potential for revolutionary cooling applications, our study delves into the intricate…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
Motivated by recent experiments on pump-induced polar ordering in the quantum paraelectric SrTiO$_3$, we study a driven phonon system close to a second order phase transition. Analyzing its classical dynamics, we find that sufficiently…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…