Augmented Space Recursion Code and Application in Simple Binary Metallic Alloy

Banerjee, Rabin; Mookerjee, Abhijit

doi:10.1142/s0129183110015051

Cited by 7 publications

(3 citation statements)

References 39 publications

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“…Augmented Space Formalism (ASF) [17,18], introduced originally for the study of binary alloys is extended to deal with a rough surfaces [13]. Therefore we have coupled ASF with the recursion method [19], (ASR) [20,21] to study surface magnetism. Therefore, ASF with recursion method is a good tool to study the localized properties of disordered systems considering all the configurations.…”

Section: Introductionmentioning

confidence: 99%

Surface Magnetism of Fe(001), Co(001) and Ni(001)

Parida¹,

Ganguli²,

Mookerjee³

2014

Preprint

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The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of body centered cubic Fe(001) and face centered cubic Co(001) and Ni(001). Nine atomic layers have been studied to see the trend of change in these properties from surface into the bulk. Surface magnetic moment has been found to be higher than that of the bulk and in different layers below, magnetic moments show Friedel oscillations in agreement with other studies. Work functions of these systems have been found to agree with experimental values. We propose this real space technique to be suitable for the study of localized physical properties like surface layers and it is also suitable for the study rough surfaces and interfaces.

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Section: Introductionmentioning

confidence: 99%

Surface Magnetism of Fe(001), Co(001) and Ni(001)

Parida¹,

Ganguli²,

Mookerjee³

2014

Preprint

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“…Augmented space formalism [13][14][15][16] is a suitable technique to deal with binary disordered alloys, and this formalism has been applied successfully to rough surface and alloyed interfaces. [12,[17][18][19] To deal with the first principle calculation, ASF is combined with the TB-LMTO method.…”

Section: Methodsmentioning

confidence: 99%

Electronic and magnetic properties at rough alloyed interfaces of Fe/Co on Au substrates: An augmented space study

Parida¹,

Ganguli²

2016

Chinese Phys. B

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We studied the interface electronic and magnetic properties of Fe/Co deposited on Au substrate and researched the effects of roughness at the interfaces within augmented space formalism (ASF). The full calculation is carried out by recursion and tight-binding linear muffin tin orbital (TB-LMTO) methods. The amount of roughness is different at different atomic layers. The formalism is also applied to sharp interface, when interdiffusion of atoms is negligible. Our results of one monolayer transition metal agree with other reported results. A realistic rough interface is also modeled with three and four monolayers of transition metals, deposited on Au substrates.

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“…The ASF [4,5] emerged as one of the very few methods that accurately described not only the averaged background disorder, but also a large deal of configuration fluctuations. The ASF has been described in detail in a number of papers [4,5,6] and book [7]. We refer the reader to them and mention here only those aspects of it which are relevant to our problem.…”

Section: Methodsmentioning

confidence: 99%

Magnetism on rough surfaces of Fe, Co and Ni : An augmented space approach

Parida

Ganguli

Mookerjee

2015

Superlattices and Microstructures

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The augmented space formalism coupled with the recursion method and a tight-binding linear Muffin-tin orbitals basis has been applied to study the effects of roughness on the properties of (001) surfaces of body-centered cubic Fe and face-centered cubic Co and Ni. The formalism is also proposed for the study of smooth surface. Comparisons have been made for three types of surfaces: a smooth surface, the surface with a rough top layer, and a more realistic model with several rough top layers converging into a crystalline bulk. Comparisons have been made between the magnetic moments, work function and electronic density of states in the three models described above.

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Augmented Space Recursion Code and Application in Simple Binary Metallic Alloy

Cited by 7 publications

References 39 publications

Surface Magnetism of Fe(001), Co(001) and Ni(001)

Surface Magnetism of Fe(001), Co(001) and Ni(001)

Electronic and magnetic properties at rough alloyed interfaces of Fe/Co on Au substrates: An augmented space study

Magnetism on rough surfaces of Fe, Co and Ni : An augmented space approach

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