Which crystal structure is present on the surface of Ti2CrAl compound - a deduction from electronic structure measurements and calculations

In this report, we study the Ti2CrAl compound, a Heusler compound that was believed to exhibit half-metallic ferromagnet (HMF) or even spin gapless semiconductor (SGS) properties. Here, we present our investigations of electronic structure by means of X-ray Photoelectron Spectrosocopy (XPS), X-ray A...

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Bibliographic Details
Published in:Surface science 2023-07, Vol.733, Article 122288
Main Authors: Goraus, Jerzy, Grelska, Joanna, Kubacki, Jerzy, Czerniewski, Jacek, Barylski, Adrian, Zając, Marcin, Sawicki, Bogdan, Prusik, Krystian
Format: Article
Language:English
Subjects:
Ab–initio calculations
Density functional theory
Elastic properties
Intermetallics
Nanoindentation
Surface properties
Online Access:Get full text
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Summary:In this report, we study the Ti2CrAl compound, a Heusler compound that was believed to exhibit half-metallic ferromagnet (HMF) or even spin gapless semiconductor (SGS) properties. Here, we present our investigations of electronic structure by means of X-ray Photoelectron Spectrosocopy (XPS), X-ray Absorption Spectroscopy (XAS) and band structure calculations. Our results show that the surface has the same regular Heusler structure as the bulk and not the inverted Heusler structure as it was assumed before. We noted that the sample is very hard, therefore we present here measurements of microhardness and elastic modulus using microindentation technique. In addition, thermopower calculated from the band structure for both structural models using Boltzmann equation is compared with our experimental measurements. [Display omitted] •Two structural models for Ti2CrAl.•XPS spectra of Ti2CrAl surface.•XAS spectra of Ti2CrAl surface.•Simulated and measured thermopower.•Surface hardness and bulk modulus.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2023.122288