Electronic structure and elasticity of two-dimensional metals of group 10 : A DFT study
Year of publication
2023
Authors
Abidi, Kameyab Raza; Koskinen, Pekka
Abstract
The discovery of two-dimensional (2D) iron monolayer in graphene pores stimulated experimental and computational material scientists to investigate low-dimensional elemental metals. There have been many advances in their synthesis, stability, and properties in the last few years. Inspired by these advancements, we investigated the electronic structure and elasticity of free-standing monolayers of group 10 elemental metals, viz. Ni, Pd, and Pt. Using density-functional theory (DFT), we explored the energetic, geometric, electronic, and elastic properties of hexagonal, honeycomb, and square lattice structures of each element, in both planar and buckled forms. Among planar configurations, the order of increasing stability is honeycomb, square, and hexagonal. In buckled form, this ordering remains the same for Pt but is reversed for Ni and Pd. Upon geometrical optimization, the extent of buckling for Pt was found to be small compared to Ni and Pd. The effect of buckling on the electronic structure was further scrutinized through the projected density of states, and it was found that highly buckled configurations derive their of states from 3D bulk, which highlights the correlation between buckled configurations and 3D bulk. For Pt in buckled square and honeycomb lattices, the density of states correlates more closely to their 2D monolayers. Regarding elasticity, the in-plane elastic constants indicate that all planar and buckled square lattices are unstable.
Show moreOrganizations and authors
Publication type
Publication format
Article
Parent publication type
Conference
Article type
Other article
Audience
ScientificPeer-reviewed
Peer-ReviewedMINEDU's publication type classification code
A4 Article in conference proceedingsPublication channel information
Parent publication name
Publisher
Volume
2518
Article number
012006
ISSN
Publication forum
Publication forum level
1
Open access
Open access in the publisher’s service
Yes
Open access of publication channel
Fully open publication channel
Self-archived
Yes
Other information
Fields of science
Physical sciences
Keywords
[object Object],[object Object]
Publication country
United Kingdom
Internationality of the publisher
International
Language
English
International co-publication
No
Co-publication with a company
No
DOI
10.1088/1742-6596/2518/1/012006
The publication is included in the Ministry of Education and Culture’s Publication data collection
Yes