Structural, electronic and magnetic properties of ConRh (n=1–8) clusters from density functional calculations

2012 ◽  
Vol 407 (1) ◽  
pp. 14-21 ◽  
Author(s):  
Jin Lv ◽  
Xi Bai ◽  
Jian-Feng Jia ◽  
Xiao-Hong Xu ◽  
Hai-Shun Wu
Keyword(s):  
Magnetic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electronic And Magnetic Properties

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

2003 ◽  
Vol 801 ◽  
Author(s):  
D.J. Singh ◽  
M. Gupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Parent Compound ◽  
Laves Phase ◽  
Lattice Expansion ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

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