Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session L35: 2D Materials -Superconductivity and Charge Density Waves II
11:15 AM–2:03 PM,
Wednesday, March 7, 2018
LACC
Room: 409B
Sponsoring
Unit:
DMP
Chair: Jun Zhu, Penn State
Abstract ID: BAPS.2018.MAR.L35.7
Abstract: L35.00007 : Understanding the charge-density-wave in monolayer 1T-NbSe2 from first principles.*
12:51 PM–1:03 PM
Presenter:
Diego Pasquier
(C3MP, IPHYS, École Polytechnique Fédérale de Lausanne)
Authors:
Diego Pasquier
(C3MP, IPHYS, École Polytechnique Fédérale de Lausanne)
Oleg Yazyev
(C3MP, IPHYS, École Polytechnique Fédérale de Lausanne)
Motivated by these findings, we study from first principles the phase diagram of 1T-NbSe2. Density functional calculations show that the metallic 1T phase is unstable against the formation of an incommensurate charge-density-wave (CDW), suggesting a possible sequence of transitions from normal state to incommensurate to commensurate order. We discuss the mechanism behind this instability and the relevance of the fermiology. We then study the electronic structure of the commensurate structure to resolve the nature of the observed gap.
*We acknowledge funding by the European Commission under the Graphene Flagship (Grant Agreement No. 604391).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.L35.7
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