Joshua David Davis

2 Questions 8 Answers 0 Followers

Questions related from Joshua David Davis

What would be a typical internal energy value for a magnetic phase transition from a ferromagnetic state to an antiferromagnetic state in a TMO?

What would the order of magnitude for such a transition in a DFT code in say NiO? Fe2O3? Fe3O4?

19 October 2015 9,080 5 View

Why would the ratio of the energy cut-off of the wave function to density would be anything different than 1:4 in planewave codes?

I have a general question about planewave DFT codes. Many of the codes require a user to specify both a energy based cut-off for the wave function and the density of the electrons. Typically it...

10 July 2015 9,384 3 View