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Electronic and mechanical properties of Cr2GeC with hybrid functional and correlation effects
Uppsala Univ, Uppsala, Sweden .
Nancy Univ, Vandoeuvre Les Nancy, France .
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 152, no 13, 1147-1149 p.Article in journal (Refereed) Published
Abstract [en]

We present a computational study of the MAX phase material Cr2GeC to obtain its crystal and electronic structure using density functional theory with various exchange-correlation functionals. While the GGA and GGA+U methods are giving a reasonable description of the lattice parameters, the hybrid functional (HSE06) is found to give too large values. Then, on the basis of our GGA+U calculations, the antiferromagnetic ordering is found to be the ground state. Furthermore, we study the charge distribution between the constituent elements of this compound and find that the simple ionic model fails to describe it due to the complex nature of this material. Finally, we conclude that the treatment of the correlated electrons is important for the correct description of this material.

Place, publisher, year, edition, pages
2012. Vol. 152, no 13, 1147-1149 p.
Keyword [en]
MAX phases, Hybrid functional, Electronic structure, Mechanical properties
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-99069DOI: 10.1016/j.ssc.2012.03.044ISI: 000305313800015ScopusID: 2-s2.0-84861344040OAI: diva2:541547
QC 20120719Available from: 2012-07-19 Created: 2012-07-13 Last updated: 2012-07-19Bibliographically approved

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Ahuja, Rajeev
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