A Monte Carlo study of random surface field effect on layering transitions

The effect of a random surface field, within the bimodal distribution, on the layering transitions in a spin-1/2 Ising thin film is investigated, using Monte Carlo simulations. It is found that the layering transitions depend strongly on the concentration $p$ of the disorder of the surface magnetic field, for a fixed temperature, surface and external magnetic fields. Indeed, the critical concentration $p_c(k)$ at which the magnetisation of each layer $k$ changes the sign discontinuously, decreases for increasing the applied surface magnetic field, for fixed values of the temperature $T$ and the external magnetic field $H$. Moreover, the behaviour of the layer magnetisations as well as the distribution of positive and negative spins in each layer, are also established for specific values of $H_s$, $H$, $p$ and the temperature $T$. \\Comment: 5 pages latex, 6 figures postscrip

Edge wetting of an Ising three-dimensional system

The effect of edge on wetting and layering transitions of a three-dimensional spin-1/2 Ising model is investigated, in the presence of longitudinal and surface magnetic fields, using mean field (MF) theory and Monte Carlo (MC) simulations. For T=0, the ground state phase diagram shows that there exist only three allowed transitions, namely: surface and bulk transition, surface transition and bulk transition. However, there exist a surface intra-layering temperature $T_{L}^{s}$, above which the surface and the intra-layering surface transitions occur. While the bulk layering and intra-layering transitions appear above an other finite temperature $T_{L}^{b} (\ge T_{L}^{s})$. These surface and bulk intra-layering transitions are not seen in the perfect surfaces case. Numerical values of $T_{L}^{s}$ and $T_{L}^{b}$, computed by Monte Carlo method are found to be smaller than those obtained using mean field theory. However, the results predicted by the two methods become similar, and are exactly those given by the ground state phase diagram, for very low temperatures. On the other hand, the behavior of the local magnetizations as a function of the external magnetic field, shows that the transitions are of the first order type. $T_{L}^{s}$ and $T_{L}^{b}$ decrease when increasing the system size and/or the surface magnetic field. In particular, $T_{L}^{b}$ reaches the wetting temperature $T_{w}$ for sufficiently large system sizes.Comment: 11 Pages latex, 12 Figures P

Monte Carlo Study of Order-Disorder Layering Transitions in the Blume-Capel Model

The order-disorder layering transitions, of the Blume-Capel model, are studied using the Monte Carlo (MC) simulations, in the presence of a variable crystal field. For a very low temperature, the results are in good agreement with the ground state study. The first order transition line, found for low temperatures, is connected to the second order transition line, seen for higher temperatures, by a tri-critical point, for each layer. The reentrant phenomena, caused by a competition of thermal fluctuations and an inductor magnetic field created by the deeper layers, is found for the first $k_0$ layers from the surface, where $k_0$ is exactly the number of layering transitions allowed by the ground state study. The layer magnetizations $m_k$, the magnetic susceptibilities $\chi_{m,k}$ and the quadrupolar magnetic susceptibilities $\chi_{q,k}$ and the corresponding critical exponent, for each layer $k$, are also investigated.Comment: 10 pages Latex, 9 figures Postscript forma

Wetting of an Ising system with perfect and corrugated surfaces in a transverse field

Using the mean field theory, a comparative study of the wetting and layering transitions of a spin-1/2 Ising model with perfect and corrugated surfaces, is established. The phase diagrams are investigated and compared in the presence of both a longitudinal and surface fields. The effect of both the temperature and the transverse field on the wetting and layering transitions are established.Using the mean field theory, a comparative study of the wetting and layering transitions of a spin-1/2 Ising model with perfect and corrugated surfaces, is established. The phase diagrams are investigated and compared in the presence of both a longitudinal and surface fields. The effect of both the temperature and the transverse field on the wetting and layering transitions are established

Thermoelectric Properties of Mg doped Mercury Selenide HgSe

Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The generalized gradient approximations of Perdew-Burke-Ernzerhof (GGA-PBE) have been used to illustrate the exchange correlation potential. Various thermoelectric transport parameters, such as the Seebeck coefficient (S), the thermal conductivity over relaxation time, the electrical conductivity over relaxation time, the power factor (PF) and the figure of merit (ZT) have been deduced and discussed. The obtained results of thermoelectric properties show that the studied materials can be useful for room temperature thermoelectric devices. It is also found that Mg compositions can increase the thermal efficiency of the HgSe alloy

Ab-initio and Critical behaviors of the perovskite CaMnO3_3 for solar cell applications

In this work, we used the density functional calculation (DFT) implemented in the Quantum Espresso software, using the approximations (GGA, GGA+U) to illustrate the electronic and magnetic properties of the perovskite CaMnO$_3$. It has been found that the CaMnO$_3$ perovskite is stable in the G-AFM phase. When expecting the total and partial DOSs, a strong contribution of the d-Mn states has been outlined. The Coulomb correction U and the site exchange interaction J have been implemented and then we compared the two approximations GGA and GGA+U. It is found that the GGA+U method leads to more accurate results since this correction takes into account the bonding effects between different atoms. To complete this study we performed the simulations under Monte Carlo code based on the Metropolis algorithm. In fact, we have simulated the physical quantities: magnetization, susceptibility, and specific heat of the studied CaMnO$_3$ material as a function of temperature