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The influence of La and Nd co-substitution on the structural and magnetic properties of BiFeO3 (BFO) thin films was examined. Epitaxial thin films of pure and, La and Nd co-doped BFO on the SrRuO3 buffered single crystal SrTiO3 (001)…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Constitutive laws underlie most physical processes in nature. However, learning such equations in heterogeneous solids (e.g., due to phase separation) is challenging. One such relationship is between composition and eigenstrain, which…
We study block copolymers (BCP) on patterned substrates, where the top polymer film surface is not constrained but is a free interface that adapts its shape self-consistently. In particular, we investigate the combined effect of the free…
We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume)…
A promising approach in designing composite materials with unusual physical behavior combines solid nanostructures and orientationally ordered soft matter at the mesoscale. Such composites not only inherit properties of their constituents…
Novel imaging spin-filter techniques, which are based on low energy electron diffraction, are currently of high scientific interest. To improve the spin-detection efficiency a variety of new materials have been introduced in recent years. A…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on fuel rods is a major technological problem with important safety and economical implications. In this work the electronic structure of nickel ferrite is…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
The objective of this work is to study the magnetic properties of arrays of Ni-Fe nanowires electrodeposited in different template materials such as porous silicon, polycarbonate and alumina. Magnetic properties were studied as a function…
A modified Metropolis atomistic simulation is proposed to model the structure of grain boundaries (GBs) and interfaces in ionic nanostructured systems and is applied to the magnetically interesting case of iron trifluoride (FeF3). We chose…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
Hybrid 2D-2D materials composed by perpendicularly oriented covalent organic framework (COFs) and graphene were prepared and tested for energy storage applications. Diboronic acid molecules covalently attached to graphene oxide (GO) were…
Oligothiophenes are pi-conjugated semiconducting and fluorescent molecules whose self-assembly properties are widely investigated for application in organic electronics, optoelectronics, biophotonics and sensing. We report here an approach…
Composition-driven structural transitions in Bi1-xCaxFe1-xMnxO3 ceramics prepared by the tartaric acid modified sol-gel technique have been studied to analyze its effect on the magnetic properties of bismuth ferrite (BiFeO3). It was…
This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
By considering an interfacial layer between the electrode and the $BiFeO_{3}$($BFO$) layer, the polarization and the hysteresis behavior of $BFO$ film are simulated. It is found that the non-ferroelectric interface will increase the…