Wannier90 as a community code: new features and applications

Pizzi, Giovanni; Vitale, Valerio; Arita, Ryotaro; Blügel, Stefan; Freimuth, Frank; Géranton, Guillaume; Gibertini, Marco; Gresch, Dominik; Johnson, Charles C.; Koretsune, Takashi; Ibañez-Azpiroz, Julen; Lee, Hyungjun; Lihm, Jae-Mo; Marchand, Daniel; Marrazzo, Antimo; Mokrousov, Yuriy; Mustafa, Jamal I.; Nohara, Yoshiro; Nomura, Yusuke; Paulatto, Lorenzo; Poncé, Samuel; Ponweiser, Thomas; Qiao, Junfeng; Thöle, Florian; Tsirkin, Stepan S.; Wierzbowska, Małgorzata; Marzari, Nicola; Vanderbilt, David; Souza, Ivo; Mostofi, Arash A.; Yates, Jonathan R.

doi:10.1088/1361-648x/ab51ff

Cited by 1,149 publications

(699 citation statements)

References 104 publications

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“…Muffin-tin radii of the ferromagnet and W atoms are set to 2.1a 0 and 2.5a 0 , respectively, where a 0 is the Bohr radius. The plane wave cutoff is set to 3.8a To obtain MLWFs, we initially project the Bloch states onto d xy , d yz , d zx , and sp 3 d 2 trial orbitals for each atom, and minimize their spreads using the code WANNIER90 [83]. We obtain in total 180 MLWFs out of 360 Bloch states, that is, 18 MLWFs for each atom.…”

Section: Appendix B: Stationary Condition Of the Intraband Contributionmentioning

confidence: 99%

Theory of current-induced angular momentum transfer dynamics in spin-orbit coupled systems

Freimuth

Hanke

et al. 2020

Phys. Rev. Research

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Motivated by the importance of understanding various competing mechanisms to the current-induced spinorbit torque on magnetization in complex magnets, we develop a theory of current-induced spin-orbital coupled dynamics in magnetic heterostructures. The theory describes angular momentum transfer between different degrees of freedom in solids, e.g., the electron orbital and spin, the crystal lattice, and the magnetic order parameter. Based on the continuity equations for the spin and orbital angular momenta, we derive equations of motion that relate spin and orbital current fluxes and torques describing the transfer of angular momentum between different degrees of freedom, achieved in a steady state under an applied external electric field. We then propose a classification scheme for the mechanisms of the current-induced torque in magnetic bilayers. We evaluate the sources of torque using density functional theory, effectively capturing the impact of the electronic structure on these quantities. We apply our formalism to two different magnetic bilayers, Fe/W(110) and Ni/W(110), which are chosen such that the orbital and spin Hall effects in W have opposite sign and the resulting spin-and orbital-mediated torques can compete with each other. We find that while the spin torque arising from the spin Hall effect of W is the dominant mechanism of the current-induced torque in Fe/W(110), the dominant mechanism in Ni/W(110) is the orbital torque originating in the orbital Hall effect of the nonmagnetic substrate. Thus, the effective spin Hall angles for the total torque are negative and positive in the two systems. Our prediction can be experimentally identified in moderately clean samples, where intrinsic contributions dominate. This clearly demonstrates that our formalism is ideal for studying the angular momentum transfer dynamics in spin-orbit coupled systems as it goes beyond the "spin current picture" by naturally incorporating the spin and orbital degrees of freedom on an equal footing. Our calculations reveal that, in addition to the spin and orbital torque, other contributions such as the interfacial torque and self-induced anomalous torque within the ferromagnet are not negligible in both material systems.

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Section: Appendix B: Stationary Condition Of the Intraband Contributionmentioning

confidence: 99%

Theory of current-induced angular momentum transfer dynamics in spin-orbit coupled systems

Freimuth

Hanke

et al. 2020

Phys. Rev. Research

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“…Wannier representation and optical conductivities. From the Bloch states obtained in the DFT calculation described above, a Wannier basis set was constructed by using the Wannier90 code 47 . The basis was composed of (s, p, d)character orbitals localized at each Co and Sn site and (s, p)-character ones at S site, which are 106 orbitals/f.u.…”

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confidence: 99%

Giant magneto-optical responses in magnetic Weyl semimetal Co3Sn2S2

et al. 2020

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The Weyl semimetal (WSM), which hosts pairs of Weyl points and accompanying Berry curvature in momentum space near Fermi level, is expected to exhibit novel electromagnetic phenomena. Although the large optical/electronic responses such as nonlinear optical effects and intrinsic anomalous Hall effect (AHE) have recently been demonstrated indeed, the conclusive evidence for their topological origins has remained elusive. Here, we report the gigantic magneto-optical (MO) response arising from the topological electronic structure with intense Berry curvature in magnetic WSM Co3Sn2S2. The low-energy MO spectroscopy and the first-principles calculation reveal that the interband transitions on the nodal rings connected to the Weyl points show the resonance of the optical Hall conductivity and give rise to the giant intrinsic AHE in dc limit. The terahertz Faraday and infrared Kerr rotations are found to be remarkably enhanced by these resonances with topological electronic structures, demonstrating the novel low-energy optical response inherent to the magnetic WSM.

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“…Thanks to these efforts, AiiDA has seen a rise in its use and adoption for research projects [14][15][16][17][18][36][37][38][39][40][41][42][43] (see also aiida.net/science for a more complete overview of recently published work that has employed AiiDA). The community of plugin developers has also grown substantially and as of May 2020 the plugin registry (see "The Plugin System") hosts 49 plugin packages, including for BigDFT 44 , CASTEP 45 , CP2K 46 , CRYSTAL 47 , FLEUR (flapw.de), Gaussian 48 , GULP 49 , Phonopy 50 , Quantum ESPRESSO 21 , Raspa 51 , Siesta 52 , VASP 22 , Wannier90 53 , Yambo 54 and many more. This developer community has also been strengthened by the targeted events that we have organised, for example to help developers migrate their plugins to AiiDA 1.0, to extend support to Python 3, and to design common workflows and interfaces for codes implementing similar methods.…”

Section: Code Quality Testing and Continuous Integrationmentioning

confidence: 99%

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

et al. 2020

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The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and data to manage. Next-generation exascale supercomputers will harden these challenges, such that automated and scalable solutions become crucial. In recent years, we have been developing AiiDA (aiida.net), a robust open-source high-throughput infrastructure addressing the challenges arising from the needs of automated workflow management and data provenance recording. Here, we introduce developments and capabilities required to reach sustained performance, with AiiDA supporting throughputs of tens of thousands processes/hour, while automatically preserving and storing the full data provenance in a relational database making it queryable and traversable, thus enabling high-performance data analytics. AiiDA’s workflow language provides advanced automation, error handling features and a flexible plugin model to allow interfacing with external simulation software. The associated plugin registry enables seamless sharing of extensions, empowering a vibrant user community dedicated to making simulations more robust, user-friendly and reproducible.

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Wannier90 as a community code: new features and applications

Cited by 1,149 publications

References 104 publications

Theory of current-induced angular momentum transfer dynamics in spin-orbit coupled systems

Theory of current-induced angular momentum transfer dynamics in spin-orbit coupled systems

Giant magneto-optical responses in magnetic Weyl semimetal Co3Sn2S2

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

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