[QE-users] Applicability of DFT+U+J to Anisotropy Calculations

[Matteo Cococcioni]

Dear Peter,

I don't know how to answer your question 1). As for 2) maybe this paper can
help you:

PHYSICAL REVIEW B 96, 165132 (2017); DOI: 10.1103/PhysRevB.96.165132

Best regards,

Matteo



Il giorno ven 18 feb 2022 alle ore 03:30 Peter Stoeckl via users <
users at lists.quantum-espresso.org> ha scritto:

> Dear all,
>
> In recent calculations I have been attempting to calculate uniaxial
> magnetocrystalline anisotropies in transition-metal magnetic compounds
> using DFT+U method.
>
> As I understand it, these calculations require (a) non-collinear spins
> `noncolin = .true.` and (b) DFT+U with both U and J parameter
> `lda_plus_u_kind = 1`, as the simpler  `lda_plus_u_kind = 0` is
> incompatible with non-collinear spin calculations.
> (This is occasionally inconvenient, as DFT+U+J itself is not supported for
> structural relaxations.)
>
> 1. Are there any known issues (or theoretical concerns) with using DFT+U+J
> in calculations of magnetic anisotropy in QE?
>
> 2. For reference, I calculate E_MCA = E_IP – E_OP, i.e. the difference in
> (SCF) energy between configurations with in-plane and out-of-plane
> magnetization respectively, rather than the perhaps easier force theorem
> approach. While I don't expect this to change much, does this affect the
> considerations from (1), if any?
>
> Any information (or corrections) regarding the above points would be
> greatly appreciated.
>
> Peter Stoeckl
> PhD Candidate, Department of Physics
> University of Minnesota
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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it
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