Related papers: Finite temperature dynamics of anionic water trime…
We investigate the classical counterpart of an effective Hamiltonian for a strongly trimerized kagome lattice. Although the Hamiltonian only has a discrete symmetry, the classical groundstate manifold has a continuous global rotational…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
We develop a finite-temperature perturbation theory for quasi-one-dimensional quantum spin systems, in the manner suggested by H.J. Schulz (1996) and use this formalism to study their dynamical response. The corrections to the random-phase…
An isolated mixture of smooth, inelastic hard spheres supports a homogeneous cooling state with different kinetic temperatures for each species. This phenomenon is explored here by molecular dynamics simulation of a two component fluid,…
Amorphous silica (a-SiO2) exhibits unique thermo-mechanical behaviors that set it apart from other glasses. However, there is still limited understanding of how this mechanical behavior is related to the atomic structure and to the…
The static magnetic and dynamic properties of the compound (NH3)2(CH2)3CoCl4 are investigated in the temperature interval 0.5-50 K. It is shown that at TN =2.05 K this compound undergoes a transition to a magnetically ordered…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
We study energy landscape and dynamics of the three-dimensional Heisenberg Spin Glass model in the paramagnetic phase, i.e. for temperature $T$ larger than the critical temperature $T_\mathrm{c}$. The landscape is non-trivially related to…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
The effect of finite temperature $T$ and finite strain rate $\dot\gamma$ on the statistical physics of plastic deformations in amorphous solids made of $N$ particles is investigated. We recognize three regimes of temperature where the…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Here We present the structural studies on MnTi1-xRuxO3(x=0, 0.2) compounds. The role of Ti ions in the magnetism of MnTiO3 was unclear so here this issue has been tried to address in this manuscript. The magnetic susceptibility data shows…
We theoretically study low-temperature properties of the antiferromagnetic Heisenberg model with half-integer spin $S$ on the Kagome lattice with large trimerization. We have derived a low-energy effective model for general $S$ in terms of…
We investigate nonequilibrium steady states in a class of one-dimensional diffusive systems that can attain negative absolute temperatures. The cases of a paramagnetic spin system, a Hamiltonian rotator chain and a one-dimensional discrete…
We consider the spin-1/2 Heisenberg XXZ chain in the regime of large Ising-like anisotropy $\Delta$. By a combination of duality and Jordan-Wigner transformations we derive a mapping to weakly interacting spinless fermions, which represent…