arXiv subjects

S. Sanvito

Publications and source records attributed to S. Sanvito.

53 records · Page 3Linked to original sources

arXiv2005

Self-interaction errors in density functional calculations of electronic transport

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction greatly improves the agreement with experiment for the prototype Au/dithiolated-benzene/Au junction.

cond-mat.mes-hall↗

arXiv2005

Single channel conductance of H$_2$ molecules attached to platinum or palladium electrodes

We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the electrodes is unstable for all distances between electrodes. In contrast, the configuration where the molecule bridges the electrodes is stable in a wide range of distances. In this last case the bonding state of the molecule does not hybridize with the leads and remains localized within the junction. As a result, this state does not transmit charge so that electronic transport is carried only through the anti-bonding state. This fact leads to conductances of 1 $G_0$ at most, where $G_0=2e^2/h$. We indeed find that G is equal to 0.9 and 0.6 $G_0$ for Pt and Pd contacts respectively.

cond-mat.mtrl-sci↗

arXiv2005

Ab-initio methods for spin-transport at the nanoscale level

Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough theoretical challenging since one has to describe accurately both electronic structure of the constituent materials, and their transport properties. In this paper I review recent advances in modeling spin-transport at the atomic scale using first-principles methods, focusing both on the methodological aspects and on the applications. The review, which is designed as tutorial for students at postgraduate level, is structured in six main sections: 1) Introduction, 2) General concepts in spin-transport, 3) Transport Theory: Linear Response, 4) Transport Theory: Non-equilibrium Transport, 5) Results, 6) Conclusion. In addition an overview of the computational codes available to date is also included.

cond-mat.mes-hall↗

arXiv2005

HfO$_2$: a new direction for intrinsic defect driven ferromagnetism

In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of intrinsic point defects. {\it Ab initio} electronic structure calculations using density functional theory (DFT) show that isolated cation vacancy sites in HfO$_{2}$ lead to the formation of high spin defect states. Furthermore these appear to be ferromagnetically coupled with a rather short range magnetic interaction, resulting in a ferromagnetic ground state for the whole system. More interestingly, the occurrence of these high spin states and ferromagnetism is in the low symmetry monoclinic phase of HfO$_{2}$. This is radically different from other systems previously known to exhibit point defect ferromagnetism, warranting a closer look at the phenomenon.

cond-mat.mtrl-sci↗

arXiv2004

Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts

We present a theoretical study of the transport properties of magnetic point contacts under bias. Our calculations are based on the Keldish's non-equilibrium Green's function formalism combined with a self-consistent empirical tight-binding Hamiltonian, which describes both strong ferromagnetism and charging effects. We demonstrate that large magnetoresistance solely due to electronic effects can be found when a sharp domain wall forms inside a magnetic atomic-scale point contact. Moreover we show that the symmetry of the $I$-$V$ characteristic depends on the position of the domain wall in the constriction. In particular diode-like curves can arise when the domain wall is placed off-center within the point contact, although the whole structure does not present any structural asymmetry.

cond-mat.other↗

arXiv2003

Ferromagnetism and metallic state in digital (Ga,Mn)As heterostructures

We present an extensive density functional theory study of the electronic, magnetic and transport properties of GaAs and AlAs digital ferromagnetic heterostructures. These can be obtained by $δ$-doping with Mn the GaAs layers of a GaAs/AlAs superlattice. Our analysis spans a range of Mn concentrations and considers the presence of compensating defects such as As antisites. In the defect-free case all the heterostructures studied present an half-metallic electronic structure. In contrast when As antisites are present the half-metallic state is destroyed and the heterostructures behave as dirty planar metals. In this case they show a large $p$-type metallic conductance in the Mn plane mainly due to majority spin electrons, and an $n$-type hopping-like conductance in the GaAs planes mainly due to minority spin electrons. This suggests that if the As antisites can be kept far from the Mn planes, spatial separation of the different spin currents can be achieved. Finally we show that in the case of AlAs/(Ga,Mn)As digital ferromagnetic heterostructures the AlAs/GaAs valence band offset produces an additional confining potential for the holes responsible for the ferromagnetism. Therefore the ferromagnetic coupling between the Mn ions becomes larger and more robust to the presence of As antisites.

cond-mat.mes-hall↗

arXiv2001

Influence of quantum confinement on the ferromagnetism of (Ga,Mn)As diluted magnetic semiconductor

We investigate the effect of quantum confinement on the ferromagnetism of diluted magnetic semiconductor Ga$_{1-x}$Mn$_x$As using a combination of tight-binding and density functional methods. We observe strong majority-spin Mn $d$-As $p$ hybridization, as well as half metallic behavior, down to sizes as small as 20 Åin diameter. Below this critical size, the doped holes are self-trapped by the Mn-sites, signalling both valence and electronic transitions. Our results imply that magnetically doped III-V nanoparticles will provide a medium for manipulating the electronic structure of dilute magnetic semiconductors while conserving the ferromagnetic properties and even enhancing it in certain size regime.

cond-mat.mtrl-sci↗

arXiv2001

Density functional calculations for III-V diluted ferromagnetic semiconductors: A Review

In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic order at relatively high temperature and good structural compatibility with existing III-V devices. We show that density functional theory is a very powerful tool for i) studying the effects of local doping defects and disorder on the magnetic properties of these materials, ii) predicting properties of new materials and iii) providing parameters, often not accessible from experiments, for use in model Hamiltonian calculations. Such studies are facilitated by recent advances in numerical implementations of density functional theory, which make the study of systems with a very large number of atoms possible.

cond-mat.mtrl-sci↗

arXiv2000

Material-specific spin filtering in ferromagnet/superconductor ballistic nanojunctions

We study spin-dependent electronic transport across ferromagnet/superconductor ballistic junctions modeled using tight-binding Hamiltonians with s, p and d orbitals and material-specific parameters. We show that by accurately modeling the band structure of the bulk materials, one can reproduce the measured differential conductance of Cu/Pb nanocontacts. In contrast the differential conductance of Co/Pb contacts can only be reproduced if an enhanced magnetic moment is present at the interface.

cond-mat.mes-hall↗

arXiv2000

Enhancement of GMR due to spin-mixing in magnetic multilayers with a superconducting contact

We study the Giant Magnetoresistance (GMR) ratio in magnetic multiayers with a single superconducting contact in the presence of spin-mixing processes. It has been recently shown that the GMR ratio of magnetic multilayers is strongly suppressed by the presence of a superconducting contact when spin-flipping is not allowed. In this Letter we demonstrate that the GMR ratio can be dramatically enhanced by spin-orbit interaction and/or non-collinear magnetic moments. The system is described using a tight-binding model with either s-p-d or s-d atomic orbitals per site.

cond-mat.mes-hall↗

arXiv1999

Fractional quantum conductance in carbon nanotubes

Using a scattering technique based on a parametrized linear combination of atomic orbitals Hamiltonian, we calculate the ballistic quantum conductance of multi-wall carbon nanotubes. We find that inter-wall interactions not only block some of the quantum conductance channels, but also redistribute the current non-uniformly over the individual tubes across the structure. Our results provide a natural explanation for the unexpected integer and non-integer conductance values reported for multi-wall nanotubes in Ref.[S. Frank, P. Poncharal, Z.L. Wang, and W. A. de Heer, Science 280, 1744 (1998)]

cond-mat.mes-hall↗

arXiv1999

Crossover between ballistic and diffusive regime of the spin-conductance and CPP-GMR in magnetic multilayered nanostructures

We analyze the interplay between disorder and band structure in current perpendicular to the planes (CPP) giant magnetoresistance (GMR). We consider finite magnetic multilayers attached to pure crystalline leads, described by a tight-binding simple cubic two-band model (s-d). Several models of disorder are considered, including random on-site potentials, lattice distortions, impurities, vacancies, and cross-section fluctuations. Magneto-transport properties are calculated in the zero-temperature zero-bias limit, within the Landauer-Buttiker formalism. Using a very efficient numerical scattering technique, we are able to perform simulations, over large length scales, and to investigate spin-transport in the ballistic, diffusive and localized regimes, as well as the crossover between them. The competition between disorder-induced mean free path reduction and disorder-induced spin asymmetry enhancement of the conductance highlights several different regimes of GMR.

cond-mat.mes-hall↗

arXiv1999

Breakdown of the resistor model of CPP-GMR in magnetic multilayered nanostructures

We study the effect on CPP GMR of changing the order of the layers in a multilayer. Using a tight-binding simple cubic two band model (s-d), magneto-transport properties are calculated in the zero-temperature, zero-bias limit, within the Landauer-Buttiker formalism. We demonstrate that for layers of different thicknesses formed from a single magnetic metal and multilayers formed from two magnetic metals, the GMR ratio and its dependence on disorder is sensitive to the order of the layers. This effect disappears in the limit of large disorder, where the results of the widely-used Boltzmann approach to transport are restored.

cond-mat.mes-hall↗

arXiv1999

Suppression of Giant Magnetoresistance by a superconducting contact

We predict that current perpendicular to the plane (CPP) giant magnetoresistance (GMR) in a phase-coherent magnetic multilayer is suppressed when one of the contacts is superconducting. This is a consequence of a superconductivity-induced magneto-resistive (SMR) effect, whereby the conductance of the ferromagnetically aligned state is drastically reduced by superconductivity. To demonstrate this effect, we compute the GMR ratio of clean (Cu/Co)_nCu and (Cu/Co)_nPb multilayers, described by an ab-initio spd tight binding Hamiltonian. By analyzing a simpler model with two orbitals per site, we also show that the suppression survives in the presence of elastic scattering by impurities.

cond-mat.mes-hall↗

arXiv1999

Infinite magnetoresistance of magnetic multilayers

We examine transport properties of a magnetic superlattice with current perpendicular to the planes. In the limit that the phase-breaking and spin flip scattering lengths are greater than the system size, a multiple-scattering approach is used to calculate the 4-probe conductance. We show that by tuning the strength of tunnel barriers placed between the current and voltage probes giant magnetoresistance ratios of arbitrary strength and size are achievable.

cond-mat.mes-hall↗

arXiv1998

General Green's function formalism for transport calculations with spd-Hamiltonians and giant magnetoresistance in Co and Ni based magnetic multilayers

A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in the present work). The method is applied to studies of conductance and giant magnetoresistance (GMR) of magnetic multilayers in CPP (current perpendicular to planes) geometry in the limit of large coherence length. The magnetic materials considered are Co and Ni, with various non-magnetic materials from the 3d, 4d, and 5d transition metal series. Realistic tight-binding models for them have been constructed with the use of density functional calculations. We have identified three qualitatively different cases which depend on whether or not the bands (densities of states) of a non-magnetic metal (i) form an almost perfect match with one of spin sub-bands of the magnetic metal (as in Cu/Co spin valves); (ii) have almost pure sp character at the Fermi level (e.g. Ag); (iii) have almost pure d character at the Fermi energy (e.g. Pd, Pt). The key parameters which give rise to a large GMR ratio turn out to be (i) a strong spin polarization of the magnetic metal, (ii) a large energy offset between the conduction band of the non-magnetic metal and one of spin sub-bands of the magnetic metal, and (iii) strong interband scattering in one of spin sub-bands of a magnetic metal. The present results show that GMR oscillates with variation of the thickness of either non-magnetic or magnetic layers, as observed experimentally.

cond-mat.mes-hall↗

arXiv1998

Conductance Oscillations in Transition Metal Superlattices

We present a numerical study of conductance oscillations of transition metal multilayers as a function of layer thickness. Using a material-specific tight-binding model, we show that for disorder-free layers with random thicknesses but clean interfaces, long-period oscillations in the conductance can occur, which are reminiscent of those found in structures exhibiting GMR. Using a heuristic effective mass model, we argue that these oscillations arise from beating between the Fermi wavevector and a class of wavevectors characteristic of the superlattice structure.

cond-mat.mes-hall↗