Electronic structure and magnetic properties of random alloys: Fully relativistic spin-polarized linear muffin-tin-orbital method

We use cluster generalization of the coherent potential approximation in the tight-binding linear muffin-tin orbital method to account for the effect of the local environment on electronic and magnetic properties of substitutional random alloys. This theory combines the augmented space formalism and conventional tight-binding linear muffin-tin orbital methods. In particular, we shall apply the technique to the bcc-based NiAl and fcc-based CuAu alloys and also compare with other approaches.

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Spin-polarized relativistic linear-muffin-tin-orbital method: Volume-dependent electronic structure and magnetic moment of plutonium

Physical Review B ◽

10.1103/physrevb.43.14414 ◽

1991 ◽

Vol 43 (18) ◽

pp. 14414-14422 ◽

Cited By ~ 102

Author(s):

I. V. Solovyev ◽

A. I. Liechtenstein ◽

V. A. Gubanov ◽

V. P. Antropov ◽

O. K. Andersen

Keyword(s):

Electronic Structure ◽

Magnetic Moment ◽

Orbital Method ◽

Spin Polarized ◽

Linear Muffin Tin Orbital

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Magnetic Properties of Embedded Rh Clusters in Ni Matrix

MRS Proceedings ◽

10.1557/proc-384-535 ◽

1995 ◽

Vol 384 ◽

Author(s):

Zhi-Qiang Li ◽

Yuichi Hashi ◽

Jing-Zhi Yu ◽

Kaoru Ohno ◽

Yoshiyuki Kawazoe

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Magnetic Moments ◽

Functional Formalism ◽

Rhodium Clusters ◽

Spin Polarized ◽

Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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First principles investigation of electronic structure, magnetic properties and spin polarized conductance of self assembled molecular monolayers (SAMs) on Ni

2006 Sixth IEEE Conference on Nanotechnology ◽

10.1109/nano.2006.1717247 ◽

2006 ◽

Author(s):

R. Pati ◽

S.K. Nayak ◽

R. Pati ◽

S.K. Nayak

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Molecular Monolayers ◽

Spin Polarized ◽

Self Assembled

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Electronic and Magnetic Properties of the Graphene/Eu/Ni(111) Hybrid System

Zeitschrift für Naturforschung A ◽

10.5560/zna.2014-0012 ◽

2014 ◽

Vol 69 (7) ◽

pp. 297-302 ◽

Cited By ~ 4

Author(s):

Elena N. Voloshina ◽

Yuriy S. Dedkov

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Hybrid System ◽

Coulomb Potential ◽

Strong Influence ◽

Free Standing ◽

Electronic And Magnetic Properties ◽

Spin Polarized ◽

Spin Filtering

The electronic and magnetic properties of the graphene/Eu/Ni(111) intercalation-like system are studied in the framework of the general gradient approximation with the effective Coulomb potential (GGA+U) and dispersive interactions taken into account. Intercalation of monoatomic europium layer underneath graphene on Ni(111) leads to the drastic changes of the electronic structure of graphene compared to free-standing graphene as well as graphene/Ni(111). The strong influence of the spin-polarized europium 4 f states, crossing the graphene-derived π states, on magnetic properties of graphene and on spin-filtering properties of the graphene/Eu/Ni(111) trilayer is discussed.

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