Spin-polarized structural, electronic and magnetic properties of intermetallic Dy2Ni2Pb from computational study

2012 ◽  
Vol 407 (5) ◽  
pp. 896-900 ◽  
Author(s):  
Omar Arbouche ◽  
Yahia Azzaz ◽  
Hanifi Bendaoud ◽  
Berrzoug Belgoumène ◽  
Mohamed Driz ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Computational Study ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized

scholarly journals Electronic and Magnetic Properties of Bulk and Monolayer CrSi2: A First-Principle Study

2018 ◽  
Vol 8 (10) ◽  
pp. 1885 ◽  
Author(s):  
Shaobo Chen ◽  
Ying Chen ◽  
Wanjun Yan ◽  
Shiyun Zhou ◽  
Xinmao Qin ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Phonon Dispersion ◽  
First Principle ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Phonon Dispersion Curves ◽  
Electronic And Magnetic Properties ◽  
Quantum Size ◽  
Spin Polarized

We investigated the electronic and magnetic properties of bulk and monolayer CrSi2 using first-principle methods based on spin-polarized density functional theory. The phonon dispersion, electronic structures, and magnetism of bulk and monolayer CrSi2 were scientifically studied. Calculated phonon dispersion curves indicated that both bulk and monolayer CrSi2 were structurally stable. Our calculations revealed that bulk CrSi2 was an indirect gap nonmagnetic semiconductor, with 0.376 eV band gap. However, monolayer CrSi2 had metallic and ferromagnetic (FM) characters. Both surface and confinement effects played an important role in the metallic behavior of monolayer CrSi2. In addition, we also calculated the magnetic moment of unit cell of 2D multilayer CrSi2 nanosheets with different layers. The results showed that magnetism of CrSi2 nanosheets was attributed to band energy between layers, quantum size, and surface effects.

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

2014 ◽  
Vol 69 (7) ◽  
pp. 297-302 ◽  
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.

Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

scholarly journals Structural, electronic and magnetic properties of the MnGa(111)-1 × 2 and 2 × 2 reconstructions: Spin polarized first principles total energy calculations

2017 ◽  
Vol 419 ◽  
pp. 286-293 ◽  
Author(s):  
Reyes Garcia-Diaz ◽  
Gregorio H. Cocoletzi ◽  
Andrada-Oana Mandru ◽  
Kangkang Wang ◽  
Arthur R. Smith ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
First Principles ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized

Edge functionalization and doping effects on the stability, electronic and magnetic properties of silicene nanoribbons

RSC Advances ◽  
2016 ◽  
Vol 6 (21) ◽  
pp. 17046-17058 ◽  
Author(s):  
S. M. Aghaei ◽  
M. M. Monshi ◽  
I. Torres ◽  
I. Calizo
Keyword(s):  
Magnetic Properties ◽  
Fermi Level ◽  
Electronic And Magnetic Properties ◽  
Doping Effects ◽  
Spin Polarized ◽  
Silicene Nanoribbons ◽  
The Stability

A spectacular SGS character with 100% spin polarized currents around the Fermi level is found in z2–1 functionalized with Cl.

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