Density-functional study on the robust ferromagnetism in rare-earth element Yb-doped SnO 2

2014 ◽  
Vol 360 ◽  
pp. 165-168 ◽  
Author(s):  
Kai-Cheng Zhang ◽  
Yong-Feng Li ◽  
Yong Liu ◽  
Feng Chi
Keyword(s):  
Rare Earth ◽  
Rare Earth Element ◽  
Density Functional ◽  
Earth Element ◽  
Functional Study ◽  
Density Functional Study

Explanation of structural differences and similarities between the AT2Al10 phases (where A=actinide, lanthanide or rare earth element and T=transition metal)

2019 ◽  
Vol 234 (9) ◽  
pp. 595-603 ◽  
Author(s):  
Gili Yaniv ◽  
David Fuks ◽  
Louisa Meshi
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Rare Earth Element ◽  
Density Functional ◽  
Earth Element ◽  
Structure Study ◽  
Crystallographic Structure ◽  
Total Energies ◽  
Quasi Crystals ◽  
Relationship Of

Abstract In the current work we have studied the crystallographic relationship between the AT2Al10 phases (where A = actinide, lanthanide and rare earth element and T = transition metal). It is known that with this stoichiometry two structure types exist: tetragonal CaCr2Al10 and orthorhombic YbFe2Al10. It was found that both CaCr2Al10 and YbFe2Al10 types are structural derivatives of the ThMn12 type structure (which has more general formula of ATxAl12−x, with x > 2). CaCr2Al10 structure has a group-subgroup relationship with the ThMn12 structure, while the relationship of the YbFe2Al10 to the ThMn12 was proved applying the strong reflection approach, suggested initially for approximants of quasi-crystals. Proposed here relationship between the studied structures explains the small difference in total energies, calculated using Density Functional Theory. Understanding the connection between these phases allows regarding AT2Al10 composition as somewhat extension of the ATxAl12−x compositional range. Due to the unique magnetic properties of the ATxAl12−x phases, tunable as a function of crystallographic structure, study of structural stability and crystallographic relationships of related phases are of outmost importance.

Electronic behavior of rare-earth dopants in AlN: A density-functional study

2005 ◽  
Vol 72 (7) ◽  
Author(s):  
S. Petit ◽  
R. Jones ◽  
M. J. Shaw ◽  
P. R. Briddon ◽  
B. Hourahine ◽  
...  
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic Behavior

The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study

2002 ◽  
Vol 202 (3-4) ◽  
pp. 283-288 ◽  
Author(s):  
Yi Luo ◽  
Xiaohong Wan ◽  
Yuki Ito ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Rare Earth ◽  
Nitrogen Oxides ◽  
Density Functional ◽  
Functional Study ◽  
Rare Earth Ion ◽  
Density Functional Study ◽  
Adsorption Of Nitrogen

A relativistic density functional study of Sin (n=7–13) clusters with rare earth ytterbium impurity

2010 ◽  
Vol 372 (1-3) ◽  
pp. 89-95 ◽  
Author(s):  
Run-Ning Zhao ◽  
Ju-Guang Han ◽  
Jin-Tao Bai ◽  
Fu-Yi Liu ◽  
Liu-Si Sheng
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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