Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session J44: Organic Conductors and CDW Materials
3:00 PM–6:00 PM,
Tuesday, March 16, 2021
Sponsoring
Unit:
DCMP
Chair: Wencan Jin, Auburn University
Abstract: J44.00003 : The Landau-Peierls distortion in the linear acetylenic carbon chain: an ab-initio study of the interplay between electronic correlations and anharmonic lattice dynamics*
3:24 PM–3:36 PM
Live
Presenter:
Davide Romanin
(Institut des Nanosciences de Paris, Sorbonne Université, CNRS, Paris, France)
Authors:
Davide Romanin
(Institut des Nanosciences de Paris, Sorbonne Université, CNRS, Paris, France)
Lorenzo Monacelli
(Dipartimento di Fisica, Università di Roma Sapienza, Rome, Italy)
Raffaello Bianco
(Centro de Física de Materiales (CSIC-UPV/EHU), Donostia/San Sebastián, Spain)
Ion Errea
(Centro de Física de Materiales (CSIC-UPV/EHU), Donostia/San Sebastián, Spain)
Francesco Mauri
(Dipartimento di Fisica, Università di Roma Sapienza, Rome, Italy)
Matteo Calandra
(Universita di Trento, Povo, Italy; Graphene Labs, Fondazione Isituto Italiano di Tecnologia, Via Morego, I-16163 Genova, Italy; Sorebonne Universite, CNRS, Institut des Nanos)
In this work we re-investigate the Landau-Peierls distortion of carbyne from first principles, departing from the harmonic description of lattice dynamics and taking into account electronic correlations. Moreover, thanks to the stochastic self-consistent harmonic approximation (SSCHA), we also study the temperature dependent free energy landscape by including phonon-phonon anharmonic interactions in a non-perturbative way.
*D. R. acknowledges the support of the ANR project ACCEPT (Contract No. 195608.). Computational resources provided by CINECA (project
HP10BB2RVB).
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