AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

Supka, Andrew; Lyons, Troy; Liyanage, Laalitha; D'Amico, Pino; Orabi, Rabih Al Rahal Al; Mahatara, Sharad; Gopal, Priya; Toher, Cormac; Ceresoli, Davide; Calzolari, Arrigo; Curtarolo, Stefano; Nardelli, Marco Buongiorno; Fornari, Marco

doi:10.1016/j.commatsci.2017.03.055

Cited by 83 publications

(83 citation statements)

References 48 publications

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“…First-principles calculations based on density functional theory (DFT) were performed using Quantum Espresso package 25,26 interfaced with the Aflowπ infrastructure. 27 We treated the exchange and correlation interaction within the generalized gradient approximation (GGA), 28 and the ion-electron interaction with the projector augmented-wave fully-relativistic pseudopotentials 29 from the pslibrary database. 30 The electron wave functions were expanded in a plane wave basis set with the cutoff of 85 Ry.…”

Section: Computational Detailsmentioning

confidence: 99%

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

et al. 2020

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Ferroelectric Rashba semiconductors (FERSC) have recently emerged as a promising class of spintronics materials. The peculiar coupling between spin and polar degrees of freedom responsible for several exceptional properties, including ferroelectric switching of Rashba spin texture, suggests that the electron's spin could be controlled by using only electric fields. In this regard, recent experimental studies revealing charge-to-spin interconversion phenomena in two prototypical FERSC, GeTe and SnTe, appear extremely relevant. Here, by employing density functional theory calculations, we investigate spin Hall effect (SHE) in these materials and show that it can be large either in ferroelectric or paraelectric structure. We further explore the compatibility between doping required for the practical realization of SHE in semiconductors and polar distortions which determine Rashbarelated phenomena in FERSC, but which could be suppressed by free charge carriers. Based on the analysis of the lone pairs which drive ferroelectricity in these materials, we have found that the polar displacements in GeTe can be sustained up to a critical hole concentration of over ∼ 10 21 /cm 3 , while the tiny distortions in SnTe vanish at a minimal level of doping. Finally, we have estimated spin Hall angles for doped structures and demonstrated that the spin Hall effect could be indeed achieved in a polar phase. We believe that the confirmation of spin Hall effect, Rashba spin textures and ferroelectricity coexisting in one material will be helpful for design of novel multifunctional spintronics devices operating without magnetic fields.

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Section: Computational Detailsmentioning

confidence: 99%

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

et al. 2020

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“…AAPL: AutomaticAnharmonic-Phonon-Library; AGL: AFLOW-Gibbs-Library; 15 APL: Automatic-Phonon-Library; 28,35,16 QHA: quasi-harmonic approximation; 7 ACBN0: Agapito Curtarolo Buongiorno Nardelli ab-initio DFT functional; 40 AFLOWπ: A minimalist AFLOW-Python approach to high-throughput ab-initio calculations for the generation of tight-binding hamiltonians and the calculation with the ACBN0 functional. 111 …”

Section: Acronyms In the Frameworkmentioning

confidence: 99%

“…81,[95][96][97] CaF 2 has been extensively used in optical devices due to its low refractive index, wide band gap, low dispersion, and large broadband radiation transmittance. [108][109][110] A package implementing a minimalist AFLOW-Python approach to high-throughput ab-initio calculations for the generation of tight-binding hamiltonians and the calculation with the ACBN0 functional (AFLOWπ) 111 is used to obtain the ACBN0 electronic structure of CaF 2 . A U eff of 13.43 is obtained for F-p orbitals.…”

Section: Validation With Experimentsmentioning

confidence: 99%

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

et al. 2017

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One of the most accurate approaches for calculating lattice thermal conductivity, κ ' , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain κ ' , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An "experiment vs. theory" study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

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“…Figure 4e has been obtained by interpolating between the cubic structure and the low‐temperature tetragonal ground state. Phonons were computed with the finite difference method as implemented in AFLOWπ 29. The lattice parameters agree with experimental values within 2%.…”

Section: Methodsmentioning

confidence: 76%

“…First‐principles calculations of band structures, density of states, and phonon modes were computed using the Quantum Expresso package28 as integrated in AFLOWπ 29. Ultrasoft PBE pseudopotentials,30 well converged basis sets corresponding to an energy cut‐off of 60 Ry for the wavefunctions and 480 Ry for the charge density were used.…”

Section: Methodsmentioning

confidence: 99%

Jahn–Teller Driven Electronic Instability in Thermoelectric Tetrahedrite

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Hull

et al. 2020

Adv Funct Materials

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Tetrahedrite, Cu12Sb4S13, is an abundant mineral with excellent thermoelectric properties owing to its low thermal conductivity. The electronic and structural origin of the intriguing physical properties of tetrahedrite, including its metal‐to‐semiconductor transition (MST), remains largely unknown. This work presents the first determination of the low‐temperature structure of tetrahedrite that accounts for its unique properties. Contrary to prior conjectures, the results show that the trigonal–planar copper cations remain in planar coordination below the MST. The atomic displacement parameters of the trigonal–planar copper cations, which have been linked to low thermal conductivity, increase by 200% above the MST. The phase transition is a consequence of the orbital degeneracy of the highest occupied 3d cluster orbitals of the copper clusters found in the cubic phase. This study reveals that a Jahn–Teller electronic instability leads to the formation of “molecular‐like” Cu57+ clusters and suppresses copper rattling vibrations due to the strengthening of direct copper–copper interactions. First principles calculations demonstrate that the structural phase transition opens a small band gap in the electronic density of states and eliminates the unstable phonon modes. These results provide insights on the interplay between phonon transport, electronic properties, and crystal structure in mixed‐valence compounds.

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AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

Cited by 83 publications

References 48 publications

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

Jahn–Teller Driven Electronic Instability in Thermoelectric Tetrahedrite

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