First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn₂GaC

Journal Article · Sun Sep 14 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4894411· OSTI ID:22305941

Thore, A., E-mail: [e-mail]; Dahlqvist, M., E-mail: [e-mail], E-mail: [e-mail], E-mail: [e-mail]; Alling, B., E-mail: [e-mail], E-mail: [e-mail], E-mail: [e-mail]; Rosén, J., E-mail: [e-mail], E-mail: [e-mail], E-mail: [e-mail] ^[1]

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1. Thin Film Physics Division, Department of Physics, Chemistry, and Biology, Linköping University, SE-581 83 Linköping (Sweden)

In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn₂GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants, the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn₂GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M₂AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.

• OSTI ID: 22305941
• Journal Information: Journal of Applied Physics, Vol. 116, Issue 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Publisher: American Institute of Physics (AIP)
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANISOTROPY
CARBON COMPOUNDS
COMPRESSION
COMPUTERIZED SIMULATION
DENSITY
DISPERSION RELATIONS
DISTRIBUTION
ELASTICITY
ELECTRIC CONDUCTIVITY
FERMI LEVEL
GALLIUM COMPOUNDS
MAGNETIC MATERIALS
MANGANESE COMPOUNDS
PRESSURE RANGE GIGA PA
SPIN
VIBRATIONAL STATES
YOUNG MODULUS