Electronic structure and defect properties of Tl6SeI4: Density functional calculations

2012 ◽  
Vol 86 (14) ◽  
Author(s):  
Koushik Biswas ◽  
Mao-Hua Du ◽  
David J. Singh
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional

Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

2015 ◽  
Vol 202 ◽  
pp. 98-102
Author(s):  
Asanee Somdee ◽  
Malliga Suewattana ◽  
Asawin Sinsarp ◽  
Withoon Chunwachirasiri
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional

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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