arXiv subjects

Nicholas Kioussis

Publications and source records attributed to Nicholas Kioussis.

48 records · Page 3Linked to original sources

arXiv2006

Anomalous Bias Dependence of Spin Torque in Magnetic Tunnel Junctions

We predict an anomalous bias dependence of the spin transfer torque parallel to interface, $T_{||}$, in magnetic tunnel junctions (MTJ), which can be selectively tuned by the exchange splitting. It may exhibit a sign reversal {\it without} a corresponding sign reversal of the bias or even a quadratic bias dependence. We demonstrate that the underlying mechanism is the interplay of spin currents for the ferromagnetic (antiferromagnetic) configurations, which vary linearly (quadratically) with bias, respectively, due to the symmetric (asymmetric) nature of the barrier. The spin transfer torque perpendicular to interface exhibits a quadratic bias dependence.

cond-mat.other↗

arXiv2005

Evolution of magnetism of Cr nanoclusters on a Au(111) surface

We have carried out collinear and non-collinear electronic structure calculations to investigate the structural, electronic and magnetic properties of isolated Cr atoms, dimers and compact trimers. We find that the Cr monomer prefers to adsrob on the fcc hollow site with a binding energy of 3.13 eV and a magnetic moment of of 3.93 $μ_B$. The calculated Kondo temperature of 0.7 K for the monomer is consistent with the lack of a Kondo peak in scanning tunneling microscopy (STM) experiments at 7 K. The compact Cr dimer orders antiferromagnetically and its bond length contracts to 1.72 $Å$ close to the value for the free-standing Cr dimer. The very low magnetic moment of 0.005 $μ_B$ for the Cr atoms in the dimer is due to the strong $d-d$ hybridization between the Cr adatoms. Thus, these calculations reveal that the absence of the Kondo effect observed in STM experiments is due to the small local moments rather than the Kondo quenching of the local moments suggested experimentally. The Cr compact trimer exhibits non-collinear co-planar magnetism with vanishing net magnetic moment in agreement with experiment.

cond-mat.mtrl-sci↗

arXiv2003

Disordered Kondo Nanoclusters: Effect of Energy Spacing

Exact diagonalization results for Kondo nanoclusters alloyed with mixed valence impurities show that tuning the {\it energy spacing}, $Δ$, drives the system from the Kondo to the RKKY regime. The interplay of $Δ$ and disorder gives rise to a $Δ$ versus concentration T=0 phase diagram very rich in structure, where regions with prevailing Kondo or RKKY correlations alternate with domains of ferromagnetic order. The local Kondo temperatures, $T_K$, and RKKY interactions depend strongly on the local environment and are overall {\it enhanced} by disorder, in contrast to the hypothesis of ``Kondo disorder'' single-impurity models.

cond-mat.str-el↗

arXiv2002

Hydrogen-induced Unzipping of Single-Walled Carbon Nanotubes

The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of H adsorption at the exterior of the nanotube is much greater than that at the interior of the nanotube. For the first time, we predict that two rows of H atoms chemisorbed on selective sites exterior to the nanotube can break the nearest-neighbor C-C bond of the nanotube through the concerted formation of C-H bonds, leading to the unzipping of the nanotube wall. We provide insights into the underlying electronic structure responsible for the H-induced unzipping of the nanotube, lending strong support to the recent experimental observations for the coalescence of single-walled nanotubes in the presence of atomic hydrogen. Interestingly, H atoms chemisorbed inside the nanotube do not lead to the breaking of the C-C bonds.

cond-mat.mtrl-sci↗

arXiv2002

A nonplanar Peierls-Nabarro model and its applications to dislocation cross-slip

A novel semidiscrete Peierls-Nabarro model is introduced which can be used to study dislocation spreading at more than one slip planes, such as dislocation cross-slip and junctions. The strength of the model, when combined with ab initio calculations for the energetics, is that it produces essentiallyan atomistic simulation for dislocation core properties without suffering from the uncertainties associated with empirical potentials. Therefore, this method is particularly useful in providing insight into alloy design when empirical potentials are not available or not reliable for such multi-element systems. As an example, we study dislocation cross-slip and constriction process in two contrasting fcc metals, Al and Ag. We find that the screw dislocation in Al can cross-slip spontaneously in contrast with that in Ag, where the screw dislocation splits into two partials, which cannot cross-slip without first being constricted. The response of the dislocation to an external stress is examined in detail. The dislocation constriction energy and the critical stress for cross-slip are determined, and from the latter, we estimate the cross-slip energy barrier for straight screw dislocations.

cond-mat.mtrl-sci↗

arXiv2002

Dislocation constriction and cross-slip in Al and Ag: an ab initio study

A novel model based on the Peierls framework of dislocations is developed. The new theory can deal with a dislocation spreading at more than one slip planes. As an example, we study dislocation cross-slip and constriction process of two fcc metals, Al and Ag. The energetic parameters entering the model are determined from ab initio calculations. We find that the screw dislocation in Al can cross-slip spontaneously in contrast with that in Ag, which splits into partials and cannot cross-slip without first being constricted. The dislocation response to an external stress is examined in detail. We determine dislocation constriction energy and critical stress for cross-slip, and from the latter, we estimate the cross-slip energy barrier for the straight screw dislocations.

cond-mat.mtrl-sci↗

arXiv2001

Hydrogen-enhanced local plasticity in aluminum: an ab initio study

Dislocation core properties of Al with and without H impurities are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find that H not only facilitates dislocation emission from the crack tip but also enhances dislocation mobility dramatically, leading to macroscopically softening and thinning of the material ahead of the crack tip. We observe strong binding between H and dislocation cores, with the binding energy depending on dislocation character. This dependence can directly affect the mechanical properties of Al by inhibiting dislocation cross-slip and developing slip planarity.

cond-mat.mtrl-sci↗

arXiv2001

Interaction of vacancies with grain boundary in aluminum: a first-principles study

We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared for the nearest-neighbor atoms from the defects, and the former is found to be smaller than the latter. The formation energy of a vacancy placed at various layers in the grain boundary has been calculated and we find that the grain boundary does not always act as sinks for vacancies. In fact, it costs more energy to form a vacancy at the boundary plane than in the bulk, although the rest of the grain boundary region does attract vacancies. The microscopic mechanisms of grain boundary sliding and migration are investigated thoroughly with and without a vacancy. We find that although the vacancy can hinder the grain boundary motion by tripling the energy barrier of sliding and migration, it can not inhibit or even delay the migration process. The vacancy placed at the first layer from the interface is found to be trapped at the layer and not able to follow the migrating interface.

cond-mat.mtrl-sci↗

arXiv2000

Strongly Correlated Cerium Systems: Non-Kondo Mechanism for Moment Collapse

We present an ab initio based method which gives clear insight into the interplay between the hybridization, the coulomb exchange, and the crystal-field interactions, as the degree of 4f localization is varied across a series of strongly correlated cerium systems. The results for the ordered magnetic moments, magnetic structure, and ordering temperatures are in excellent agreement with experiment, including the occurence of a moment collapse of non-Kondo origin. In contrast, standard ab initio density functional calculations fail to predict, even qualitatively, the trend of the unusual magentic properties.

cond-mat.str-el↗

arXiv1999

A Critical Reexamination of the Peierls-Nabarro Model

We reexamine two essential issues within the Peierls-Nabarro model which are critical in obtaining accurate values for the Peierls stress. The first issue is related to the sampling scheme of the misfit energy across the glide plane and the second one is the effect of relaxation on the Peierls stress. It is shown that most of the current applications of the Peierls-Nabarro model do not treat properly the two issues and therefore are not able to predict reliable values for the Peierls stress. We argue that the double counting scheme for the misfit energy at both sides of the glide plane is physically more reasonable, and it can predict more accurate values for the Peierls stress, especially for dislocations with equal spacing between alternating atomic rows. We also show the importance for allowing atomic relaxation when a dislocation traverses the Peierls barrier, which in turn lowers the Peierls stress for narrow dislocations by an order of magnitude.

cond-mat.mtrl-sci↗

arXiv1999

Precursor of Non-Fermi Liquid Behaviour in the One-Dimensional Periodic Anderson Model with Disorder

We have studied the one-dimensional periodic, symmetric Anderson model at half filling in the presence of disorder using finite-temperature quantum Monte Carlo techniques. We have examined for the first time the disorder both in hybridization between the local $f$-orbitals and the conduction electrons and in the local $f$-site energy, using a uniform distribution of width $Δ$. The $f$-orbital local magnetic moment, the uniform magnetic susceptibility, the charge compressibility, and the nearest-neighbor magnetic correlation function have been calculated as a function of the disorder distribution width $Δ$. We find that the disorder in hybridization has a dramatic effect on the low-temperature magnetic properties exhibiting a non-Fermi-liquid behaviour, and that for the range of temperature studied the magnetic susceptibility can be scaled by a power law with an exponent that is in agreement with recent experiments. On the other hand, disorder in the local $f$-orbital energy level does not show a non-Fermi liquid behaviour.

cond-mat.str-el↗

arXiv1999

Generalized stacking fault energy surfaces and dislocation properties of aluminum

We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles Density Functional Theory (DFT) with pseudopotentials and the embedded atom method (EAM). Various core properties, including the core width, splitting behavior, energetics and Peierls stress for different dislocations have been investigated. The correlation between the core energetics and dislocation character has been explored. Our results reveal a simple relationship between the Peierls stress and the ratio between the core width and atomic spacing. The dependence of the core properties on the two methods for calculating the total energy (DFT vs. EAM) has been examined. The EAM can give gross trends for various dislocation properties but fails to predict the finer core structures, which in turn can affect the Peierls stress significantly (about one order of magnitude).

cond-mat.mtrl-sci↗