Tight-binding simulation of transition-metal alloys

McEniry, Eunan J.; Drain, John F.; Drautz, Ralf

doi:10.1088/0953-8984/23/27/276004

Cited by 14 publications

(24 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The two d-band models are very similar apart from details like the dependence of hopping integrals with interatomic distance which is exponential in Ref. [31] or a power law in Ref. [30].…”

Section: E Comparison With Existing Tight-binding Modelsmentioning

confidence: 93%

“…More recently, we are aware of essentially three magnetic tight-binding models to describe both energetic and magnetic properties of the binary Fe-Cr alloy: two are based on a d-band model [30,31] and one on a spd-band model [29]. The two d-band models are very similar apart from details like the dependence of hopping integrals with interatomic distance which is exponential in Ref.…”

Section: E Comparison With Existing Tight-binding Modelsmentioning

confidence: 99%

“…The repulsive potential is also different since in Ref. [31] an embedding potential is added to take into account the contribution of s orbitals (ignored in Ref. [30]).…”

Section: E Comparison With Existing Tight-binding Modelsmentioning

confidence: 99%

“…Previously, TB modeling of Fe/Cr interfaces were performed, addressing mainly the magnetic behavior [25][26][27][28]. More recently, a few tight-binding models were developed paying special attention on the energetics and thermodynamics of Fe-Cr alloys [29][30][31]. Attempting to go beyond, we present a TB model, capable 2469-9950/2016/94(2)/024427 (13) 024427-1 ©2016 American Physical Society to predict both energetic and magnetic properties in the defect-free Fe-Cr alloys of different chemical compositions and ordering, and in the vicinity of surfaces, interfaces, and nanoclusters.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

Soulairol

Barreteau

2016

Phys. Rev. B

View full text Add to dashboard Cite

Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major advantage of this model consists in a rather simple fitting procedure. In particular, no specific properties of the binary system is explicitly required in the fitting database. The present model is proved to be accurate and highly transferable for electronic, magnetic and energetic properties of a large variety of structural and chemical environments: surfaces, interfaces, embedded clusters, and the whole compositional range of the binary alloy. The occurence of non-collinear magnetic configurations caused by magnetic frustrations is successfully predicted. The present TB approach can apply for other binary magnetic transition-metal alloys. It is expected to be particularly promissing if the size difference between the alloying elements is rather small and the electronic properties prevail.

show abstract

“…The two d-band models are very similar apart from details like the dependence of hopping integrals with interatomic distance which is exponential in Ref. [31] or a power law in Ref. [30].…”

Section: E Comparison With Existing Tight-binding Modelsmentioning

confidence: 93%

Section: E Comparison With Existing Tight-binding Modelsmentioning

confidence: 99%

“…The repulsive potential is also different since in Ref. [31] an embedding potential is added to take into account the contribution of s orbitals (ignored in Ref. [30]).…”

Section: E Comparison With Existing Tight-binding Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

Soulairol

Barreteau

2016

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…Tight binding theory has been applied to a wide variety of solids as an efficient, simple, and transparent model for the description of energy band structures [14][15][16]. The method is an approach to the calculation of the electronic band structure by using approximate wave functions based upon the linear combination of atomic orbitals for expanding the crystal wave functions [17,18].…”

Section: Introductionmentioning

confidence: 99%

An approach based on neural computation to simulate transition metals using tight binding measurements

Belayadi¹,

Bourahla²,

Ait-Gougam³

et al. 2016

Turk J Phys

View full text Add to dashboard Cite

Abstract:A theoretical study of neural networks modeling, based on the tight binding approach, is proposed in this study. The aim of the present contribution is to establish a network topology to compute the binding energy parameters of transition metals. However, because of the different types of crystallization fcc, bcc, hcp, and sc of transition metals, neural network topology determination cannot be easily established, i.e. it would not be able to collect the data to feed the neurocomputing model. Hence, in order to overcome this problem, it would be helpful to distinguish one common structure from fcc, bcc, hcp, and sc. We observe that the structures fcc, bcc, and sc on (111) sheet and hcp on (0001) sheet form one common structure that is a two-dimensional hexagonal lattice. As the first application, the applicability of this choice of two-dimensional hexagonal lattice has been demonstrated by the ability to build a neurocomputing model able to determine the energy band structures of transition metals. Once the architecture is established, a second investigation will show the capability of data development techniques, by using the proposed common structure in our model, to calculate the binding energy parameters for transition metal atoms.

show abstract

Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

Zemen¹,

Mašek²,

Kučera³

et al. 2014

Journal of Magnetism and Magnetic Materials

View full text Add to dashboard Cite

An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L10 structure. A realistic Slater-Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearized augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach.

show abstract

Tight-binding simulation of transition-metal alloys

Cited by 14 publications

References 25 publications

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

An approach based on neural computation to simulate transition metals using tight binding measurements

Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

Contact Info

Product

Resources

About