Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session R57: 2D Semiconductors: Structure, Growth, and Electronic Properties
8:00 AM–11:00 AM,
Thursday, March 5, 2020
Room: Mile High Ballroom 3A
Sponsoring
Units:
DMP DCOMP
Chair: Bruno Schuler
Abstract: R57.00003 : La2Br2Hn: a hydrogenated two-dimensional electride material
Presenter:
Chengcheng Xiao
(Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London)
Authors:
Chengcheng Xiao
(Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London)
Nicholas C. Bristowe
(School of Physical Sciences, University of Kent)
Arash A Mostofi
(Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London)
LaBr, a layered magnetic material that is weakly bound by van der Waals interactions, is an ambient pressure electride1 and, using first-principles electronic structure calculations, we show that monolayer LaBr is potentially exfoliable, stable, retains the magnetic ordering of bulk LaBr and could also be an electride at ambient pressure.
Furthermore, in monolayer LaBr, we show that the two interstitial sites occupied by electrons have a strong tendency to bind with, e.g., hydrogen and we propose several new structures with composition of La, H and Br. We have calculated the composition phase diagram of LaBr with hydrogen, finding LaBr to be a potential promising candidate material for high-density hydrogen storage, and monolayer La2HBr2 to be a potential promising candidate 2D multiferroic material.
1. M. Hirayama, S. Matsuishi, H. Hosono and S. Murakami, “Electrides as a New Platform to Topological Materials”, Phys. Rev. X, 8, 031067 (2018)
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