Real‐space spin‐polarized first‐principles calculations of an Fe impurity in a Cu host

Jaime Duarte; Sonia Frota‐Pessôa

doi:10.1063/1.349859

Interaction of Magnetic Impurities with Surfaces

MRS Proceedings ◽

10.1557/proc-475-457 ◽

1997 ◽

Vol 475 ◽

Author(s):

L. Szunyogh ◽

B.L. Györffy

Keyword(s):

Thin Films ◽

Fermi Surface ◽

Magnetic Anisotropy ◽

First Principles ◽

Anisotropy Constant ◽

Thickness Dependence ◽

Magnetic Impurities ◽

First Principles Calculations ◽

Spin Polarized ◽

Fe Impurity

ABSTRACTThe interaction of a magnetic (Fe) impurity with the surface of a non-magnetic (Au) semi-infinite host is investigated in terms of fully relativistic spin-polarized first principles calculations. It is shown that the surface induces a magnetic anisotropy on the impurity which is considerably larger than in the bulk. It is also found that the anisotropy constant K(d) is an oscillating function of the distance d between the impurity and the surface with an amplitude which falls as 1/d2 and a period which is determined by the shape of the Fermi Surface of the bulk Au host. However, the question still remains open whether the magnitude of the anisotropy energy is sufficiently large to explain the thickness dependence of the Kondo amplitude B in thin films of dilute FecAu1-c alloys.

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FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684113500152 ◽

2013 ◽

Vol 02 (03n04) ◽

pp. 1350015

Author(s):

SONALI BARMAN ◽

G. P. DAS ◽

Y. KAWAZOE

Keyword(s):

First Principles ◽

Density Functional ◽

Metal Clusters ◽

Theoretical Study ◽

First Principles Calculations ◽

Novel Technique ◽

Defect Site ◽

Positive Ions ◽

Spin Polarized ◽

Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).

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Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene

Nanomaterials ◽

10.3390/nano10040816 ◽

2020 ◽

Vol 10 (4) ◽

pp. 816 ◽

Cited By ~ 1

Author(s):

Chao Zhang ◽

Yu Cao ◽

Xing Dai ◽

Xian-Yong Ding ◽

Leilei Chen ◽

...

Keyword(s):

Magnetic Properties ◽

Charge Transfer ◽

First Principles ◽

Magnetic Moments ◽

First Principles Calculations ◽

Electronic Band ◽

Magnetic Devices ◽

Spin Polarized ◽

Electronic Band Gap ◽

Transfer Mechanisms

First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the magnetic moment was analyzed and discussed by the examination of the spin-polarized charge density. Furthermore, the direction of charge transfer between the dopant and host atoms could be attributed to the competition between the charge polarization and the atomic electronegativity. Two charge-transfer mechanisms worked together to determine which atoms obtained electrons. These results provide the possibility of modifying penta-graphene by doping, making it suitable for future applications in the field of optoelectronic and magnetic devices.

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Band parameters for Zn1−xMoxTe studied by means of spin-polarized first-principles calculations

Journal of Computational Electronics ◽

10.1007/s10825-019-01430-3 ◽

2019 ◽

Vol 19 (1) ◽

pp. 38-46

Author(s):

M. Ajmal Khan ◽

A. Gueddim ◽

N. Bouarissa ◽

H. Algarni ◽

H. Ziani

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Spin Polarized

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First-Principles Calculations in Real-Space Formalism

10.1142/p370 ◽

2005 ◽

Cited By ~ 105

Author(s):

Kikuji Hirose ◽

Tomoya Ono ◽

Yoshitaka Fujimoto ◽

Shigeru Tsukamoto

Keyword(s):

First Principles ◽

Real Space ◽

First Principles Calculations ◽

Space Formalism

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Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02306b ◽

2019 ◽

Vol 21 (23) ◽

pp. 12201-12208 ◽

Cited By ~ 9

Author(s):

Ranganathan Krishnan ◽

Shiuan-Yau Wu ◽

Hsin-Tsung Chen

Keyword(s):

Catalytic Activity ◽

Co Oxidation ◽

Systematic Study ◽

First Principles ◽

Single Atom ◽

First Principles Calculations ◽

Efficient Catalyst ◽

Spin Polarized ◽

Novel Strategy

We performed a systematic study of CO oxidation on a single Pt atom supported on penta-graphene (Pt/PG) by utilizing spin-polarized first-principles calculations. The results manifested that Pt/PG, as a single-atom catalyst, exhibited excellent catalytic activity toward CO oxidation and provided a novel strategy for the design of single-atom catalysts based on penta-graphene.

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Highly spin-polarized electronic structure and magnetic properties of Mn2.25Co0.75Al1−xGex Heusler alloys: first-principles calculations

RSC Advances ◽

10.1039/d0ra03413d ◽

2020 ◽

Vol 10 (38) ◽

pp. 22556-22569

Author(s):

Yue Wang ◽

Liying Wang ◽

Wenbo Mi

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Lattice Deformation ◽

First Principles Calculations ◽

Easy Magnetization ◽

Magnetization Direction ◽

Spin Polarized ◽

Out Of Plane ◽

Plane Direction ◽

Easy Magnetization Direction

The complete spin polarizations of Mn2.25Co0.75Al1−xGex are proved to be robust against stoichiometric defect and lattice deformation, whose easy magnetization direction can be manipulated from in-plane direction to out-of-plane one under uniaxial strain.

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Quantum Calculations of Carbon Nanotube Charging and Capacitance

MRS Proceedings ◽

10.1557/proc-789-n3.6 ◽

2003 ◽

Vol 789 ◽

Author(s):

Pawel Pomorski ◽

Lars Pastewka ◽

Christopher Roland ◽

Hong Guo ◽

Jian Wang

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

Density Functional ◽

Real Space ◽

Aluminum Surface ◽

First Principles Calculations ◽

Armchair Nanotubes ◽

Real Material ◽

Greens Function ◽

Capacitance Matrix

ABSTRACTAlthough it has long been known that the classical notions of capacitance are altered at the nanoscale, few first principles calculations of these properties exist for real material systems. With a recently developed ab initio formalism, which combines nonequilibrium Greens function techniques with real-space density functional calculations, we have investigated charging effects for carbon nanotube systems, which are described by the capacitance coefficients. Specifically, the capacitance matrix of two nested nanotube armchair nanotubes, the insertion of one nanotube into another, and the properties of a nanotube acting as a probe over a flat aluminum surface were considered.

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Two-dimensional transitional metal dihydride crystals with anisotropic and spin-polarized Fermi Dirac cones

Journal of Materials Chemistry C ◽

10.1039/c8tc03489c ◽

2018 ◽

Vol 6 (42) ◽

pp. 11243-11247 ◽

Cited By ~ 3

Author(s):

Haifeng Lv ◽

Daoxiong Wu ◽

Xiuling Li ◽

Xiaojun Wu ◽

Jinlong Yang

Keyword(s):

First Principles ◽

Two Dimensional ◽

First Principles Calculations ◽

Transitional Metal ◽

Spin Polarized

Four new 2D MH2 crystals with anisotropic and spin-polarized Fermi–Dirac cones are reported by using first-principles calculations.

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Electron Transport in Zigzag Graphene Nanoribbons with a Tetra-Vacancy Complex: A Perfect Spin Filter

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.937.207 ◽

2014 ◽

Vol 937 ◽

pp. 207-213 ◽

Cited By ~ 1

Author(s):

Wei Lu ◽

San Huang Ke

Keyword(s):

Electronic Structure ◽

Electron Transport ◽

First Principles ◽

Graphene Nanoribbons ◽

Wide Energy Range ◽

First Principles Calculations ◽

Spin Filter ◽

Spin Polarized ◽

Wide Energy ◽

Zigzag Graphene Nanoribbons

A novel doping scheme for graphene was recently realized experimentally by creating different vacancy complexes doped with a transition metal (TM) atom [nanoLett. 12, 141 (2012)]. This provides a new reliable way to modifying the electronic structure and transport property of graphene. Here, we show, by performing first-principles calculations, that the defect complex of TM@V4(a TM atom doped tetra-vacancy) in zigzag graphene nanoribbons (ZGNRs) can lead to a 100% spin-polarized electron transport in a wide energy range around the Fermi energy. Analyses show that this is due to the particular atomic structure of the TM@V4complex regardless of the species of the TM atom.

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