相关论文: Geometry Effects at Atomic-Size Aluminium Contacts
Physical quilities such as electronic, mechanical, thermal, and optical properties of Al and P codoped silicene forming AlSi$_6$P nanosheets are investigated by first-principle calculations within density functional theory. A particular…
We examine theoretically a possibility of ferroelectricity caused by electronic charge order without inversion symmetry, motivated by layered iron oxides. Quantum electronic models in a paired-triangular lattice are analyzed by utilizing…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
The effect of interfaces and confinement in polymer ferroelectric structured is discussed. Results on confinement under different geometries are presented and the comparison of all of them allows to evidence that the presence of an…
Periodic nanostructures can display the dynamics of arrays of atoms while enabling the tuning of interactions in ways not normally possible in Nature. We examine one dimensional arrays of a ``synthetic atom,'' a one dimensional ring with a…
We present a theoretical investigation of magnetostatic interaction effects in geometrically frustrated arrays of anisotropic multilayer ferromagnetic nanoparticles arranged in different spatially configured systems with triangular…
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…
The theoretical understanding of the nematic state of iron-based superconductors and especially of FeSe is still a puzzling problem. Although a number of experiments calls for a prominent role of local correlations and place iron…
Due to the weak spin-orbit interaction and the peculiar relativistic dispersion in graphene, there are exciting proposals to build spin qubits in graphene nanoribbons with armchair boundaries. However, the mutual interactions between…
We have studied the effect of thermal effects on the structural and transport response of Ag atomic-size nanowires generated by mechanical elongation. Our study involves both time-resolved atomic resolution transmission electron microscopy…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We investigate transport properties of different realizations of one-dimensional quantum wires coupled to a number of external electrodes in terms of the full counting statistics. Focusing on the set-ups in which edge states of Majorana…
We propose that geometric curvature and torsion may be used to probe the quality of an uncompensated antiferromagnetic interface, using the proximity effect. We study a helix of antiferromagnetic wire coupled to a conventional…
Bulk gold is a good metal, i.e., conductor of electricity and heat, due to its delocalized electron density that can respond to extremely small external perturbations such as electric field or temperature gradient. In energy space, the…
We study the effect of asperity size on the adhesion properties of metal contact using atomistic simulations. The simulated size effect of individual nanoscale asperityies is applied to macroscopic rough surfaces by introducing a curvature…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
We investigate the effects of randomness in a strongly correlated electron model in one-dimension at half-filling. The ground state correlation functions are exactly written by products of 3$\times$3 transfer matrices and are evaluated…
Miniaturization of a solid forms a new freedom that is fascinating, which allows us not only to tune the physical properties of a solid but also enables us to gain information about the energy levels of an isolated atom and the effect of…
We study weak localization in chains of metallic rings. We show than nonlocality of quantum transport can drastically affect the behaviour of the harmonics of magnetoconductance oscillations. Two different geometries are considered: the…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…