First-Principles Study of the Local Magnetic Moment on a N-Doped Cu 2 O (111) Surface

2011 ◽  
Vol 28 (12) ◽  
pp. 127102 ◽  
Author(s):  
Zhi Wang
Keyword(s):  
Magnetic Moment ◽  
First Principles ◽  
Local Magnetic Moment ◽  
First Principles Study

scholarly journals Stability and local magnetic moment of bilayer graphene by intercalation: first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19732-19738 ◽  
Author(s):  
Jinsen Han ◽  
Dongdong Kang ◽  
Jiayu Dai
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Local Magnetic Moment ◽  
Bilayer Graphene ◽  
Intercalation Compounds ◽  
First Principles Study ◽  
Magnetic Elements

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study.

scholarly journals Transport properties of a three-shell icosahedral matryoshka cluster: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (21) ◽  
pp. 12704-12710 ◽  
Author(s):  
Lu Zhang ◽  
Jing Huang ◽  
Weiyi Wang ◽  
Qunxiang Li ◽  
Jinlong Yang
Keyword(s):  
Transport Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Molecular Devices ◽  
Molecular Junction ◽  
First Principles Study ◽  
Cluster A ◽  
Filtering Effect ◽  
Spin Filtering

The molecular junction based on three-shell icosahedral matryoshka cluster with huge magnetic moment exhibits robust spin-filtering effect, which highlights it for promising applications in molecular devices.

Magnetic properties of Fe-pnictides superconductors as a function of pressure and doping

2012 ◽  
Vol 1434 ◽  
Author(s):  
Gianni Profeta ◽  
Nicola Colonna ◽  
Alessandra Continenza
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Local Magnetic Moment ◽  
Theoretical Description ◽  
Pressure Effects ◽  
Experimental Conditions ◽  
Long Wavelength ◽  
Local Fluctuations ◽  
Pressure Phase

ABSTRACTWe present a first principles study of the electronic and magnetic properties of Fe-based pnicitdes superconductors as a function of pressure and doping. We show that the magnetic phase and a local magnetic moment persists at doping level quite larger than what found in experiments and the pressure phase diagram consists of a paramagnetic, antiferromagnetic and non-magnetic phases.Although this result calls for the inclusion of long-wavelength or local fluctuations of iron magnetic moment and non-hydrostatic pressure effects, in order to improve the theoretical description of real experimental conditions, recent photoemission experiments[1] reconcile these DFT results, showing a local magnetic moment on Fe site different from zero in the paramagnetic, antiferromagnetic and the superconducting phase.

scholarly journals Tunable induced magnetic moment and in-plane conductance of graphene in Ni/graphene/Ni nano-spin-valve-like structure: A first principles study

Carbon ◽  
2019 ◽  
Vol 143 ◽  
pp. 828-836 ◽  
Author(s):  
Yusuf Wicaksono ◽  
Shingo Teranishi ◽  
Kazutaka Nishiguchi ◽  
Koichi Kusakabe
Keyword(s):  
Magnetic Moment ◽  
First Principles ◽  
Spin Valve ◽  
First Principles Study

A first-principles study on the magnetic properties of nonmetal atom doped phosphorene monolayers

2015 ◽  
Vol 17 (25) ◽  
pp. 16341-16350 ◽  
Author(s):  
Huiling Zheng ◽  
Jianmin Zhang ◽  
Baishun Yang ◽  
Xiaobo Du ◽  
Yu Yan
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Study ◽  
Substitutional Doping ◽  
Nonmetal Atom

Substitutional doping of C, O, Si, S and Se atoms can induce the magnetic moment in phosphorene monolayers.

A first-principles study on the magnetic properties of Sc, V, Cr and Mn-doped monolayer TiS3

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 55194-55202 ◽  
Author(s):  
Huiling Zheng ◽  
Mingfeng Zhu ◽  
Jianmin Zhang ◽  
Xiaobo Du ◽  
Yu Yan
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Study ◽  
Substitutional Doping ◽  
Mn Doped

Substitutional doping of V, Cr and Mn atoms can induce the magnetic moment in monolayer TiS3.

Fe magnetic moment formation and exchange interaction in Fe2P: A first-principles study

2013 ◽  
Vol 377 (9) ◽  
pp. 731-735 ◽  
Author(s):  
X.B. Liu ◽  
J. Ping Liu ◽  
Qiming Zhang ◽  
Z. Altounian
Keyword(s):  
Exchange Interaction ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Study

FIRST PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE AND FERROMAGNETISM OF THE V-DOPED BN(5, 5) NANOTUBE

2008 ◽  
Vol 22 (18) ◽  
pp. 1749-1756 ◽  
Author(s):  
K. H. HE ◽  
G. ZHENG ◽  
G. CHEN ◽  
M. WAN ◽  
G. F. JI
Keyword(s):  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Ferromagnetic Properties ◽  
Generalized Gradient Approximation ◽  
First Principles Study ◽  
Spin Polarized

The structural, electronic and ferromagnetic properties of the V-doped BN(5, 5) are investigated by using first-principles spin-polarized calculations within generalized gradient approximation. The optimized structure shows that the V atom moves outwards and the hexagonal rings with the V atom experience significant distortion. The electronic structure indicates that the V-doped BN(5, 5) nanotube is half-metallic. The majority ferromagnetic moment comes from the V atom and slight magnetic moment is provided by the B atoms which are near to the V atom, while a little negative magnetic moment is contributed by the N atoms.

Sign in / Sign up

Export Citation Format

Share Document