Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

2018 ◽  
Vol 439 ◽  
pp. 1158-1162 ◽  
Author(s):  
X.B. Yuan ◽  
Y.L. Tian ◽  
X.W. Zhao ◽  
W.W. Yue ◽  
G.C. Hu ◽  
...  
Keyword(s):  
Transition Metals ◽  
Spin Polarization ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

Nitrogen-induced magnetism in stannates from first-principles calculations

2016 ◽  
Vol 30 (32) ◽  
pp. 1650236
Author(s):  
Wen-Zhi Xiao ◽  
Bo Meng ◽  
Hai-Qing Xu ◽  
Qiao Chen ◽  
Ling-Ling Wang
Keyword(s):  
Magnetic Properties ◽  
Spin Polarization ◽  
First Principles ◽  
Short Range ◽  
Formation Energy ◽  
Spin Splitting ◽  
Coupling Mechanism ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Perovskite Type

First-principles calculations have been used to comparatively investigate electronic and magnetic properties of nitrogen-doped (N-doped) nonmagnetic semiconductor perovskite-type stannate (MSnO3, M = Ca, Sr, Ba). A total magnetic moment of 1.0 [Formula: see text] induced by N is found in MSnO3 supercell with one N dopant. The spontaneous polarization mainly originates from spin splitting on [Formula: see text] state of N. The medium-sized formation energy shows that the N-doped MSnO3 can be realized experimentally under the metal-rich environments, but the clustering tendency and short-range coupling imply that the stannate matrices are unsuitable for magnetizing by substituting N for O. Our study offers a fresh sight of spontaneous spin polarization in [Formula: see text] magnetism. The FM coupling in N-doped MSnO3 should be attributed to the hole-mediated [Formula: see text]–[Formula: see text] coupling mechanism.

scholarly journals Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

Materials ◽  
2019 ◽  
Vol 12 (18) ◽  
pp. 2932
Author(s):  
Jianhong Dai ◽  
Dongye He ◽  
Yan Song
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Bulk Modulus ◽  
Critical Point ◽  
First Principles ◽  
Cohesive Energy ◽  
First Principles Calculations ◽  
Structure Parameter ◽  
Valence Transition ◽  
Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

Density of States of Co- and Cr-Doped Ni2.0Mn1.5Sn0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 162-165
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Marina A. Klyuchnikova
Keyword(s):  
Spin Polarization ◽  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloys ◽  
Coherent Potential Approximation ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Co Concentration ◽  
Co Concentrations

The composition dependences of the density of states in Co- and Cr-doped Ni-Mn-Sn Heusler alloys are investigated by using first principles calculations. The off-stoichiometric compositions are realized by the coherent-potential approximation. We have shown that the spin polarization decreases with increasing Cr and Co concentrations. While, the total magnetic moment was found to decrease (increase) with increasing Cr (Co) concentration, respectively.

Sign in / Sign up

Export Citation Format

Share Document