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The remarkable properties of layered materials such as MoS2 strongly depend on their dimensionality. Beyond manipulating their dimensions, it has been predicted that the electronic properties of MoS2 can also be tailored by carefully…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Surface oxidation of the bottom ferromagnetic (FM) electrode, one of the major detrimental factors to the performance of a Magnetic Tunnel Junction (MTJ), is difficult to avoid during the fabrication process of the MTJ's tunnel barrier.…
Markov chain Monte Carlo (MCMC) methods provide powerful framework for sampling unknown probability measures across a wide range of scientific applications. In some settings, the target distribution is supported on a lower-dimensional…
Selective adsorption in a two-dimensional model of a binary hard-disk mixture on patterned adhesive surfaces is studied using grand canonical Monte Carlo simulations. The two species have equal diameters and equal bulk chemical potentials,…
We report on Monte Carlo studies of the kinetic exchange model for (III,Mn)V ferromagnetic semiconductors in which S=5/2 local moments, representing Mn^{2+} ions, are exchange coupled to band electrons. We treat the Mn^{2+}$ spin…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Using classical molecular dynamics simulations, we study austenite to ferrite phase transformation in iron, focusing on the role of interface morphology. We compare two different morphologies; a \textit{flat} interface in which the two…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of this study was a systematic investigation of the sensitivity…
We present a Markov chain Monte-Carlo (MCMC) method to make a geometric graph which satisfies the following two conditions: (i) The degree of each vertex is fixed to a positive integer $k$. (ii) The probability that two vertices located on…
We investigate the exchange bias and training effects in the FM/AF heterostructures using a unified Monte Carlo dynamical approach. This real dynamical method has been proved reliable and effective in simulating dynamical magnetization of…
We developed numerical calculations to simulate the magnetoelectric coupling in multiferroic compounds, using the Monte Carlo technique. Two simple models were used to simulate the compounds. In the first one, the magnetic ions are…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
In this study, we investigate the effectiveness of murexide for surface modification of Fe$_3$O$_4$ nanoparticles to enhance the performance of multi-walled carbon nanotube-Fe$_3$O$_4$ supercapacitor anodes. Our experimental results…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
We have studied the structural, electronic and magnetic properties of spinel $\rm Co_3O_4$(111) surfaces and their interfaces with ZnO (0001) using density functional theory (DFT) within the Generalized Gradient Approximation with on-site…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
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…