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Title: The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAX phases Cr{sub 2}AX (A = Al or Ge, X = C or N): From density functional theory study

In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr{sub 2}AC (A = Al, Ge) and their hypothetical nitride counterparts Cr{sub 2}AN (A = Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported by bonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronic and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr{sub 2}AX shows that the reflectivity is high in the visible-ultraviolet region up to ∼15 eV suggesting Cr{sub 2}AX as a promising candidate for use as a coating material. The elastic coefficients (C{sub ij}) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (η), and Pugh ratio (G/K)] of these four Cr{sub 2}AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phases that are less brittle or tougher by having a lower G/K valuemore » or higher η.« less
Authors:
 [1] ;  [2] ; ;  [3]
  1. Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055 (China)
  2. (United States)
  3. Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
Publication Date:
OSTI Identifier:
22257791
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BONDING; CHARGE DISTRIBUTION; CHEMICAL PROPERTIES; DENSITY FUNCTIONAL METHOD; ELASTICITY; MAGNETIC MATERIALS; MAGNETIC PROPERTIES; POLARIZATION; REFLECTIVITY; SHEAR; SPIN; ULTRAVIOLET RADIATION; YOUNG MODULUS