Distribution of iron moments ina‐Fe glass by first‐principles spin‐polarized calculations

1991 ◽  
Vol 69 (8) ◽  
pp. 5460-5462 ◽  
Author(s):  
Yong‐Nian Xu ◽  
Yi He ◽  
W. Y. Ching
Keyword(s):  
First Principles ◽  
Spin Polarized

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

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.

scholarly journals Strain-enhanced giant Rashba spin splitting in ultrathin KTaO3 films for spin-polarized photocurrents

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44088-44095
Author(s):  
Ning Wu ◽  
Xue-Jing Zhang ◽  
Bang-Gui Liu
Keyword(s):  
First Principles ◽  
Biaxial Stress ◽  
Spin Splitting ◽  
Semiconductor Surfaces ◽  
Surfaces And Interfaces ◽  
Rashba Spin ◽  
Spin Polarized ◽  
Rashba Spin Splitting

Strong Rashba effects at semiconductor surfaces and interfaces have attracted attention for exploration and applications. We show with first-principles investigation that applying biaxial stress can cause tunable and giant Rashba effects in ultrathin KTaO3 (KTO) (001) films.

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

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).

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

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 816 ◽  
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.

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

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

Spin-polarized cation monovacancies in wurtzite structure semiconductors: first-principles study

2020 ◽  
Vol 59 (7) ◽  
pp. 071001
Author(s):  
Muhammad Yusuf Hakim Widianto ◽  
Hana Pratiwi Kadarisman ◽  
Amran Mahfudh Yatmeidhy ◽  
Mineo Saito
Keyword(s):  
First Principles ◽  
Wurtzite Structure ◽  
First Principles Study ◽  
Spin Polarized

Fluorinating the graphene-like BeO monolayer: A spin-polarized first principles study of the electronic, magnetic and optical properties

2020 ◽  
Vol 95 (10) ◽  
pp. 105806
Author(s):  
Vo Van On ◽  
D M Hoat ◽  
Duy Khanh Nguyen ◽  
R Ponce-Pérez ◽  
Tuan V Vu ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Study ◽  
Spin Polarized

Perfect spin-filter devices based on zigzag zinc oxide nanoribbons

2016 ◽  
Vol 30 (32n33) ◽  
pp. 1650392 ◽  
Author(s):  
Zi-Yue Zhang
Keyword(s):  
Zinc Oxide ◽  
Electron Transport ◽  
Spin Polarization ◽  
Bias Voltage ◽  
First Principles ◽  
External Fields ◽  
Spin Filter ◽  
Spin Polarized ◽  
Spin Filters ◽  
Filtering Effect

Spin-polarized electron transport through a zigzag zinc oxide nanoribbon (ZnONR) has been studied using first-principles transport simulations. Ribbons without edges passivated show 100% spin polarization at small bias voltage independently of width. The ribbons with edge zinc atoms passivated maintain absolute spin-filtering effect in much larger bias region. The results demonstrate that zigzag ZnONRs act as perfect spin-filters in the absence of magnetic electrodes and external fields.

Sign in / Sign up

Export Citation Format

Share Document