First-principles norm-conserving pseudopotential with explicit incorporation of semicore states

Reis, Carlos L.; Pacheco, José Augusto; Martins, José Luı́s

doi:10.1103/physrevb.68.155111

Cited by 29 publications

(26 citation statements)

References 22 publications

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“…Then we apply an intense electric-field pulse with a duration of less than 10 fs, which initiates the dynamics. The pseudopotentials for Fe used in the calculations are fully relativistic, norm conserving, and generated using a multireference-pseudopotential scheme [32] at the level implemented in APE [33,34], which takes directly into account the semicore states. For the XC functional we employ the ALSDA with parametrization from Perdew and Wang [35].…”

Section: Analyzing Spin Dynamics From Tdsdft Simulations In the mentioning

confidence: 99%

Ultrafast demagnetizing fields from first principles

2017

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We examine the ultrafast demagnetization process of iron-based materials, namely, Fe 6 clusters and bulk bcc Fe, with time-dependent spin-density functional theory (TDSDFT). The magnetization continuity equation is reformulated and the torque due to the spin-current divergence is written in terms of an effective time-dependent kinetic magnetic field, an object already introduced in the literature. Its time evolution, as extracted from the TDSDFT simulations, is identified as one of the main sources of the local out-of-equilibrium spin dynamics and it plays a major role in the demagnetization process in combination with the spin orbit interaction. Such demagnetization is particularly strong in hot spots where the kinetic torque is maximized. Finally, we find the rate of demagnetization in Fe 6 to be strongly dependent on the direction of polarization of the exciting electric field and this can be linked to the out-of-equilibrium distribution of the kinetic field in two comparative cases.

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Section: Analyzing Spin Dynamics From Tdsdft Simulations In the mentioning

confidence: 99%

Ultrafast demagnetizing fields from first principles

2017

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“…In this context, we note that achieving a well-constructed pp for cases with shallow d electrons is more difficult even when generating normconserving pps within LDA ͑see, e.g., Ref. 50, and references therein͒, primarily due to the so-called "semicore" states. However, one should distinguish between what may perhaps be inaccuracies of specific pps and failure of the pp method as such.…”

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confidence: 99%

Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps

et al. 2009

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We present exact-exchange calculations of the Kohn-Sham gap, as well as the fundamental gap resulting from it, using highly accurate grid-based all-electron and pseudopotential approaches for prototypical diatomic molecules. Results obtained with pseudopotentials that have been constructed in a manner consistent with the exact-exchange functional agree with the all electron results for the cases studied. This confirms the reliability of the pseudopotential approximation for orbital-dependent functionals such as exact exchange

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“…The pseudopotentials for both Fe and Mn employed in the calculations are fully relativistic and norm conserving. They are generated using a multireference pseudopotential (MRPP) scheme [33] at the level implemented in APE [34,35], which evolves the valence states and the semicore states simultaneously.…”

Section: Ultrafast Spin Dynamics In Femnmentioning

confidence: 99%

Ab initio dynamical exchange interactions in frustrated antiferromagnets

2017

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The ultrafast response to an optical pulse excitation of the spin-spin exchange interaction in transition metal antiferromagnets is studied within the framework of the time-dependent spin-density functional theory. We propose a formulation for the full dynamical exchange interaction, which is nonlocal in space, and it is derived starting from ab initio arguments. Then, we investigate the effect of the laser pulse on the onset of the dynamical process. It is found that we can distinguish two types of excitations, both activated immediately after the action of the laser pulse. While the first one can be associated to a Stoner-like excitation and involves the transfer of spin from one site to another, the second one is related to the ultrafast modification of a Heisenberg-like exchange interaction and can trigger the formation of spin waves in the first few hundred femtoseconds of the time evolution.

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First-principles norm-conserving pseudopotential with explicit incorporation of semicore states

Cited by 29 publications

References 22 publications

Ultrafast demagnetizing fields from first principles

Ultrafast demagnetizing fields from first principles

Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps

Ab initio dynamical exchange interactions in frustrated antiferromagnets

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