The Electronic Structures and Magnetic Properties of Co(endi)2(N3)2

2011 ◽  
Vol 217-218 ◽  
pp. 1652-1657
Author(s):  
Zhong Long Wang ◽  
Hui Jin Xu ◽  
Kai Lun Yao
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Magnetic Coupling ◽  
Ferromagnetic Interaction ◽  
Azide Ligand ◽  
Weak Interlayer ◽  
Spin Delocalization ◽  
Magnetic Couplings ◽  
First Principles Method

The electronic structures and magnetic properties of the compound Co(endi)2(N3)2 are studied by means of the first-principles method. According to the calculations, there is ferromagnetic interaction in the compound, and the magnetic coupling comes from the spin delocalization effect from Co2+ to the azide ligand. It is found that there is strong intralayer and weak interlayer magnetic couplings in the compound. It also reveals semi-metallically magnetic properties.

First Principles Study on Different Size of Pd-Doped CdS

2012 ◽  
Vol 569 ◽  
pp. 198-201
Author(s):  
Ming Ming Li ◽  
Pei Ji Wang ◽  
Chuan Guang Ding
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Electronic Structures ◽  
Magnetic Coupling ◽  
Coupling Interaction ◽  
Spin Polarized ◽  
Flapw Method

The electronic structures and magnetic properties of Pd-doped CdS have been studied by FLAPW method in the GGA. We find that the Pd-doped CdS becomes 100% spin polarized at fermi level when Pd substitutes for Cd atom both in 3×3×2 and 2×2×2 CdS supercells. The supercell magnetic moment reaches to 2.0μB. At the same time, the magnetic coupling interaction makes the occupied states more localized. The magnetism, the density of states, the spin density and band structure were studied as well.

Electronic structures and magnetic properties of (La1-xMx)(Ag1-yVy)SO from first principles calculations (M= Sr, Ba)

2019 ◽  
Vol 295 ◽  
pp. 32-37
Author(s):  
Long Lin ◽  
Linghao Zhu ◽  
Hualong Tao ◽  
Jingtao Huang ◽  
Pengtao Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Electronic structures and magnetic properties of Co-, Mn-doped and (Co, Mn) co-doped 4H–SiC: A first-principles study

Vacuum ◽  
2020 ◽  
Vol 172 ◽  
pp. 109091
Author(s):  
Long Lin ◽  
Jingtao Huang ◽  
Weiyang Yu ◽  
Hualong Tao ◽  
Linghao Zhu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
Mn Doped ◽  
Co Doped
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