Engineering the electronic and magnetic properties of d0 2D dichalcogenide materials through vacancy doping and lattice strains

2016 ◽  
Vol 18 (10) ◽  
pp. 7163-7168 ◽  
Author(s):  
L. Ao ◽  
A. Pham ◽  
H. Y. Xiao ◽  
X. T. Zu ◽  
S. Li
Keyword(s):  
Magnetic Properties ◽  
First Principle ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties ◽  
Lattice Strains ◽  
Vacancy Doping

The effects of different vacancy defects in 2D d0 are investigated systematically using first principle methods.

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.

First-Principle Study of Structural, Electronic, and Magnetic Properties of Strontium Mono Ferrite Ceramic

2014 ◽  
Vol 97 (9) ◽  
pp. 2832-2841
Author(s):  
Hamdollah Salehi ◽  
Zohre Javdani ◽  
Hojat Allah Badehian ◽  
Peiman Amiri
Keyword(s):  
Magnetic Properties ◽  
First Principle ◽  
Electronic And Magnetic Properties
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