Materials Literature
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The understanding of how the sub-nanoscale exchange interaction evolves in macroscale correlations and ordered phases of matter, such as magnetism and superconductivity, requires to bridge the quantum and classical worlds. This monumental challenge has so far only been achieved for systems close to their thermodynamic…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $γ$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the crystal. Even though the structure and potential energy of the crystalline phase in…
A novel spin-spin coupling mechanism that occurs during the transport of spin-polarized minority electrons in semiconductors is described. Unlike the Coulomb spin drag, this coupling arises from the ambipolar electric field which is created by the differential movement of the photoelectrons and the photoholes. Like th…
The objective of this work is to define the parameters of the three-term equation of state for uranium and plutonium, appropriate for conditions in which these materials are subjected to strong shock compressions, as in cylindrical and spherical implosions. The three-term equation of state takes into account the three…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction energies of non-covalent complexes. Our method makes use of MP2 and CCSD(T) co…
In this study, we correlated the angular dependence of the Raman response of black phosphorus to its crystallographic orientation by using transmission electron microscopy and Raman spectroscopy. It was found that the intensity of the Ag2 mode reached a maximum when the polarization direction of the incident light was…
The continuous reduction of magnetic units to ultra small length scales inspires efforts to look for a suitable means of controlling magnetic states. In this study we show two surface charge alteration techniques for tuning the interlayer exchange coupling (IEC) of ferromagnetic layers separated by paramagnetic spacer…
La0.7Sr0.3MnO3 (LSMO) films with extraordinarily wide atomic terraces are epitaxially grown on SrTiO3 (100) substrates by pulsed laser deposition. Atomic force microscopy measurements on the LSMO films show that the atomic step is ∼4 Å and the atomic terrace width is more than 2 μm. For a 20 monolayers (MLs) LSMO film…
Insulator-to-metal (MI) phase transition in vanadium dioxide $(\mathrm{V}{\mathrm{O}}_{2})$ thin films with controlled lattice distortion was investigated by thermopower measurements. $\mathrm{V}{\mathrm{O}}_{2}$ epitaxial films with different crystallographic orientations, grown on $(0001)\phantom{\rule{0.28em}{0ex}}…
The efficiency of glass ceramic sealants plays a crucial role in high temperature applications performance and durability, such as oxygen separation from air. In order to develop suitable sealants, operating at about 950C, several glass-ceramics with different compositional additives and ratios in BAS system have been…
Structural and thermoelectric properties of metallic and semiconducting Sb2Te3 are reported. X-Ray diffraction and Raman spectroscopy studies reveal that semiconducting sample have higher defect density. Nature and origin of possible defects are highlighted. Semiconducting Sb2Te3 hosts larger numbers of defects, which…
Microstripline ferromagnetic resonance technique has been used to study the indirect magnetoelectric coupling occurring in an artificial magnetoelectric heterostructure consisting of a magnetostrictive thin film cemented onto a piezoelectric actuator. Two different modes (sweep-field and sweep-frequency modes) of this…
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its relation to surface and interface deformations. We find that a weak interaction betw…
Magnetization dynamics in single-domain ferromagnets can be triggered by charge current if spin-orbit coupling is sufficiently strong. We apply functional Keldysh theory to investigate Rashba spin-orbit torques in metallic two-dimensional ferromagnets. A reactive, anti-damping-like spin-orbit torque as well as a dissi…
Topological insulators (TIs) are a new quantum state of matter. Their surfaces and interfaces act as a topological boundary to generate massless Dirac fermions with spin-helical textures. Investigation of fermion dynamics near the Dirac point is crucial for the future development of spintronic devices incorporating to…
Inspired by experimental observations of Pt(111) surfaces reconstruction at the Pt/graphene (Gr) interfaces with ordered vacancy networks in the outermost Pt layer, the mechanism of the surface reconstruction is investigated by van-der-Waals-corrected density functional theory in combination with particle-swarm optimi…
We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimetallic nanopclusters via the implementation of collective variables related to the pair distance distribution function of the nanoparticle it…
Thiolate-protected gold clusters (Aun(SR)m) have attracted considerable attention as functional nanomaterials in a wide range of fields. A ligand-exchange reaction has long been used to functionalize these clusters. In this study, we separated products from a ligand-exchange reaction of phenylethanethiolate-protected…
We propose a 'weaving' evolution mechanism, by systematically investigating the products obtained in controlled experiments, to demonstrate the formation of Ni-based 'microflowers' which consists of multiple characteristic dimensions, in which the three dimensional (3D) NiO 'microflower' is constructed by a two-dimens…
CuInS2 nanocrystals are prepared by ion exchange with template Cu2-xS nanoplatelets and InX3 [X = chloride, iodide, acetate (OAc), or acetylacetonate (acac)]. The morphologies of the resultant nanocrystals depend on the InX3 precursor and the reaction temperature. Exchange with InCl3 at 150 °C produces CuInS2 nanoplat…