Recent developments in the ABINIT software package

Gonze, Xavier; Jollet, F.; Araujo, Flavio Abreu; Adams, Donat J.; Amadon, Bernard; Applencourt, Thomas; Audouze, Christophe; Beuken, Jean-Michel; Bieder, Jordan; Bokhanchuk, A.; Bousquet, Éric; Bruneval, Fabien; Caliste, Damien; Côté, Michel; Dahm, Francine; Pieve, Fabiana Da; Delaveau, M.; Gennaro, Marco Di; Dorado, Boris; Espejo, Camilo; Geneste, Grégory; Genovese, Luigi; Gerossier, Alexis; Giantomassi, Matteo; Gillet, Yannick; Hamann, D. R.; He, Limin; Jomard, Gérald; Janssen, Jonathan Laflamme; Roux, Sébastien Le; Levitt, Antoine; Lherbier, Aurélien; Liu, F.; Lukačević, Igor; Martin, Alexandre; Martins, Cyril; Oliveira, Micael J. T.; Poncé, Samuel; Pouillon, Yann; Rangel, Tonatiuh; Rignanese, Gian‐Marco; Romero, A. H.; Rousseau, Bruno; Rubel, Oleg; Shukri, Abdullah Atef; Stankovski, Martin; Torrent, Marc; Setten, Michiel J. van; Troeye, Benoît Van; Verstraete, Matthieu J.; Waroquiers, David; Wiktor, Julia; Xu, Bin; Zhou, Aihui; Zwanziger, Josef W.

doi:10.1016/j.cpc.2016.04.003

Cited by 793 publications

(470 citation statements)

References 146 publications

(183 reference statements)

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“…In this work, our DFT calculations are performed using a plane-wave basis and norm-conserving pseudopotentials with the ABINIT code (42). We fix the perylene lattice parameters to those measured at low temperatures (43) and relax the internal coordinates using the Perdew-Burke-Ernzerhof functional (44).…”

Section: Methodsmentioning

confidence: 99%

Low-lying excited states in crystalline perylene

Rangel

Rinn

Sharifzadeh

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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Organic materials are promising candidates for advanced optoelectronics and are used in light-emitting diodes and photovoltaics. However, the underlying mechanisms allowing the formation of excited states responsible for device functionality, such as exciton generation and charge separation, are insufficiently understood. This is partly due to the wide range of existing crystalline polymorphs depending on sample preparation conditions. Here, we determine the linear optical response of thin-film single-crystal perylene samples of distinct polymorphs in transmission and reflection geometries. The sample quality allows for unprecedented high-resolution spectroscopy, which offers an ideal opportunity for judicious comparison between theory and experiment. Excellent agreement with firstprinciples calculations for the absorption based on the GW plus Bethe-Salpeter equation (GW-BSE) approach of many-body perturbation theory (MBPT) is obtained, from which a clear picture of the low-lying excitations in perylene emerges, including evidence of an exciton-polariton stopband, as well as an assessment of the commonly used Tamm-Dancoff approximation to the GW-BSE approach. Our findings on this well-controlled system can guide understanding and development of advanced molecular solids and functionalization for applications. molecular crystals | many-body perturbation theory | excited states | spectroscopy

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Section: Methodsmentioning

confidence: 99%

Low-lying excited states in crystalline perylene

Rangel

Rinn

Sharifzadeh

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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“…Here, we tackle 3D PBC issues by using the Coulomb cutoff technique [26][27][28] , successfully used by other codes 29,30 in different contexts. The general idea is to cut all the potentials off between the periodic images.…”

Section: B Isolate the Layers With 2d Coulomb Cutoffmentioning

confidence: 99%

Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

2017

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The ability to perform first-principles calculations of electronic and vibrational properties of twodimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present here an implementation of density functional perturbation theories tailored for the case of two-dimensional heterostructures in field-effect configuration. Key ingredients are the inclusion of a truncated Coulomb interaction in the direction perpendicular to the slab and the possibility of simulating charging of the slab via field-effects. With this implementation we can access total energies, force and stress tensors, the vibrational properties and the electronphonon interaction. We demonstrate the relevance of the method by studying flexural acoustic phonons and their coupling to electrons in graphene doped by field-effect. In particular, we show that while the electron-phonon coupling to those phonons can be significant in neutral graphene, it is strongly screened and negligible in doped graphene, in disagreement with other recent firstprinciples reports. Consequently, the gate-induced coupling with flexural acoustic modes would not be detectable in transport measurements on doped graphene.

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“…The electronic ground-state properties and forces have been calculated through density-functional theory using ABINIT [29]. The local density approximation and the generalized gradient approximation return very similar results for the electronic ground state as well as for phonon frequencies.…”

Section: Numerical Detailsmentioning

confidence: 99%

“…Figure 1 shows the a schematic of the different approaches we have followed, which are explained in detail below. All structures are initially relaxed with ABINIT [29]t og i v et h e ground-state lattice parameters. This structure is fed into PHONOPY [30], whereby the average atomic displacements are calculated as a function of temperature.…”

Section: Methodsmentioning

confidence: 99%

“…In the case of Py, the VCA was used to simulate disorder with the exact ratio (81% of nickel and 19% of iron) between species imposed. Harmonic phonon frequencies have also been calculated within densityfunctional perturbation theory as implemented in ABINIT [29] and agree well for these very simple one-atom unit cells. The phonon dispersion curve for VCA Py is shown in Fig.…”

Section: Numerical Detailsmentioning

confidence: 99%

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Competition of lattice and spin excitations in the temperature dependence of spin-wave properties

et al. 2018

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(2018). Competition of lattice and spin excitations in the temperature dependence of spin-wave properties. Physical Review B (PRB), 97 (21). The interplay of magnons and phonons can induce strong temperature variations in the magnetic exchange interactions, leading to changes in the magnetothermal response. This is a central mechanism in many magnetic phenomena, and in the new field of Spin Caloritronics, which focuses on the combination of heat and spin currents. Boson model systems have previously been developed to describe the magnon-phonon coupling but, until recently, studies rely on empirical parameters. In this paper, we propose a first-principles approach to describe the dependence of the magnetic exchange integrals on phonon renormalization, leading to changes in the magnon dispersion as a function of temperature. The temperature enters into the spin dynamics (by introducing fluctuations) as well as in the magnetic exchange itself. Depending on the strength of the coupling, these two temperatures may or may not be equilibrated, yielding different regimes. We test our approach in typical and well-known ferromagnetic materials: Ni, Fe, and Permalloy. We compare our results to recent experiments on the spin-wave stiffness, and discuss departures from Bloch's law and parabolic dispersion. Copyright and re-use policy

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Recent developments in the ABINIT software package

Cited by 793 publications

References 146 publications

Low-lying excited states in crystalline perylene

Low-lying excited states in crystalline perylene

Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

Competition of lattice and spin excitations in the temperature dependence of spin-wave properties

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