good evening everyone, could you tell me what I should use to investigate magnetic properties of transition metal compounds, currently I use GGA PBE and PRC but my compound turns out non-magnetic (m=0 magneton bhor) I'm a bit suspicious of those results, so shall I use another functional Lsda perhaps to improve the magnetic moment. I am using augmented spherical wave method for compounds with 2 atoms per unit cell.
thank you
just try one more thing with the same package use FSM, see how it gets distributed over various MT'S.
good evening, thank's for your answer but I'm afraid I don't understand
what do you mean by package, FMS, MT'S if it's no problem could you please elaborate
As, in this case your total energy may or may not depend on the starting charge density that will be come to know only if you do fixed spin moment calculations FSM, if it fails only then search for any new functional. As u are getting 0 mm, which is unexpected. What dft package are u using now?
Just try to make same calculation with the same transition element but the other one something different, then check for mm. Another thing just try it with Wien2k if it is available. It may be also possible it would have been a case of dominant metallic bonding. I have never used that dft package u mentioned. Search in the manual of the package for FSM.
GGA functional is known for underestimating the band gap, thus the GGA+U method, where U is the Hubbard correlation term, is used to include the electrostatic repulsion parameter U that incorporates the orbital-dependent exchange and Coulombic interactions between the electrons.
Also works suggest that GGA method does not provide the accurate results for 3d transition metals
Article Phase stability, electronic, magnetic and elastic properties...
,thus we opt for +U.
Other than +U, MBJ and Hybrid functionals are also used to obtain accurate results.
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