<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>spd</mml:mi></mml:math>tight-binding model of magnetism in transition metals: Application to Rh and Pd clusters and slabs

Barreteau, Cyrille; Guirado-López, R. A.; Spanjaard, D.; Desjonquères, M.C.; Oleś, Andrzej M.

doi:10.1103/physrevb.61.7781

Cited by 88 publications

(82 citation statements)

References 49 publications

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“…The same result was obtained using a semi-empirical tight-binding method and SIESTA code based on the linear combination of pseudoatomic orbitals [31]. At the same time, a tight-binding model within the Hartree-Fock approximation resulted in a non-magnetic solution for Pd dimer [32]. Fully relativistic ab initio calculations done for Pt wires indicate that magnetic moment for Pt monowire is about 0.6 μB at the equilibrium bond length of 2.48 Å [20].…”

Section: Introductionsupporting

confidence: 50%

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Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Zarechnaya

Skorodumova

Simak

et al. 2008

Computational Materials Science

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The binding and electronic properties of monoatomic nanowires, dimers and bulk structures of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method (PAW) within the density functional theory (DFT) using the local density approximation (LDA) as well as generalized gradient approximation (GGA) in both Perdew-Wang (PW91) and PerdewBurke-Ernzerhof (PBE) parameterizations. Our results show that the formation of atomic chains is not equally plausible for all the studied elements. In agreement with experimental observations Pt and Au stand out as most likely elements to form monoatomic wires. Changes in the electronic structure and magnetic properties of metal chains at stretching are analyzed.

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Section: Introductionsupporting

confidence: 50%

“…Magnetic properties of metal chains have also attracted considerable attention [19], [23][24][25][26][27][28][29][30][31][32]. In particular, it has been suggested that a magnetic ordering in Pd chains determines the conduction properties of the system [26].…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Zarechnaya

Skorodumova

Simak

et al. 2008

Computational Materials Science

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“…At an intermediate degree of computational effort, there is the tight-binding model for semiconductors (Ho et al, 1998) and metals (Barreteau et al, 2000b;Bobadova-Parvanova et al, 2002). This allows global optimization searches for clusters of a few tens of atoms, and MD simulations even for clusters of 10 2 atoms , even though on rather short time scales.…”

Section: Calculation Of the Total Energy Of Nanoclustersmentioning

confidence: 99%

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,689

1,498

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The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic and kinetic factors in the explanation of the clusters structures which are actually observed in the experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters, and then proceeds with a guideline given by theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, evidencing general trends, describing the methods for modelling the interactions between the elementary cluster constituents, and for the global optimization on the cluster potential energy surface. After that, a chapter on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions, and of melting with its size dependence. The last part is devoted to the growth kinetics of free nanoclusters, and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

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“…Indeed, the spin magnetic moment of an atom is strongly dependent on its environment, in particular, on its coordination number. It usually increases when the latter decreases and may even appear in small clusters for some transition metals which are not magnetic in the bulk phase [1, 2,3,4]. Another quantity playing a key role in technological applications, like magnetic recording, is the magnetocrystalline anisotropy energy (MAE) which is responsible for the tendency of the magnetization to align along particular directions.…”

Section: Introductionmentioning

confidence: 99%

Orbital contribution to the magnetic properties of iron as a function of dimensionality

et al. 2007

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The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an s, p, and d atomic orbital basis set including spin-orbit coupling and intra-atomic electronic interactions in the full Hartree-Fock (HF) scheme, i.e., involving all the matrix elements of the Coulomb interaction with their exact orbital dependence. Spin and orbital magnetic moments and the magnetocrystalline anisotropy energy (MAE) are calculated for several orientations of the magnetization. The results are systematically compared with those of simplified hamiltonians which give results close to those obtained from the local spin density approximation. The full HF decoupling leads to much larger orbital moments and MAE which can reach values as large as 1µB and several tens of meV, respectively, in the monatomic wire at the equilibrium distance. The reliability of the results obtained by adding the so-called Orbital Polarization Ansatz (OPA) to the simplified hamiltonians is also discussed. It is found that when the spin magnetization is saturated the OPA results for the orbital moment are in qualitative agreement with those of the full HF model. However there are large discrepancies for the MAE, especially in clusters. Thus the full HF scheme must be used to investigate the orbital magnetism and MAE of low dimensional systems.

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spdtight-binding model of magnetism in transition metals: Application to Rh and Pd clusters and slabs

Cited by 88 publications

References 49 publications

Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Orbital contribution to the magnetic properties of iron as a function of dimensionality

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