scholarly journals Density-functional-theory calculations of matter in strong magnetic fields. I. Atoms and molecules

2006 ◽  
Vol 74 (6) ◽  
Author(s):  
Zach Medin ◽  
Dong Lai
Keyword(s):  
Density Functional Theory ◽  
Magnetic Fields ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Strong Magnetic Fields ◽  
Atoms And Molecules

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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