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We present recent Monte Carlo results on surfaces of bcc-structured binary alloys which undergo an order-disorder phase transformation in the bulk. In particular, we discuss surface order and surface induced disorder at the bulk transition…
We present the synthesis and structural characterisation of a transition metal oxide hydride, LaSrCoO_3H_{0.7}, which adopts an unprecedented structure in which oxide chains are bridged by hydride anions to form a two- dimensional extended…
One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…
We theoretically studied electric double layer by using the mean-field approach including the non-uniform size effect and the orientational ordering of water dipoles in electrolyte solution. Performing the minimization of the free energy,…
The properties of organically modified clay minerals determine essentially the quality of polymer-clay nanocomposites. We investigate alkylammonium-micas with different alkyl chain length by molecular dynamics simulation as homogeneous…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
The discovery of superconductivity with onset temperature of ~80 K in pressurized bilayer Ruddlesden-Popper La3Ni2O7-d has attracted much attention. Despite intense research, determination of the exact oxygen content and understanding of…
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…
Distortions of the oxygen sublattice couple to $e_g$ orbitals of Mn$^{3+}$ and drive a cooperative Jahn-Teller (orbital ordering) transition in LaMnO$_3$. A simple model for this transition is studied. Without further adjustment, the model…
Structure of monolayers built during adsorption process is strongly related to the properties of adsorbed particles. The most important factor is their shape. For example, adsorption of elongated molecules on patterned surfaces may produce…
Mesoporous silica particles of MCM-41 type were synthesized by sol-gel method from tetraethyl orthosilicate (TEOS) in 2-methoxyethanol and deionized water mixture in base conditions at room temperature. Ammonia or sodium hydroxides were…
The crystal structures of the NaxCoO2 phases based on three-layer NaCoO2, with x=0.32, x=0.51, x=0.60, x=0.75 and x=0.92, determined by powder neutron diffraction, are reported. The structures have triangular CoO2 layers interleaved by…
The interaction between surface patches of proteins with different surface properties has a vital role to play driving conformational changes of proteins in different salt solutions. We demonstrate the existence of ion-specific attractive…
Whenever a symmetry in the ground state of a system is broken, topological defects will exist. These defects are essential for understanding phase transitions in low dimensional systems[1]. Excitingly in some unique condensed matter systems…
When electrodes are biased above the plasma potential, electrons accelerated through the associated electron sheath can dramatically increase the ionization rate of neutrals near the electrode surface. It has previously been observed that…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
Improved thermomechanical properties have been reported for various high-entropy oxides containing typically five metal cations. This study further investigates a series of duodenary (11 metals + oxygen) high-entropy oxides by mixing…