Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide
- 15 Downloads
The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μb, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.
KeywordsBaCmO3 DFT half-metallic and ferromagnetic thermodynamics: elastic and mechanical properties
Unable to display preview. Download preview PDF.
- 2.F.S. Hickernell, IEEE Trans. Ultrason. 52, 737 (2005).Google Scholar
- 5.Y. Tokura, eds., Advances in condensed matter science, Vol. 2 (The Netherlands: Gordan and Breach, 2000).Google Scholar
- 12.S.A. Dar, V. Srivastava, U.K. Sakalle, and G. Pagare, J. Supercond. Nov. Magn. (2018). https://doi.org/10.1007/s10948-018-4574-2.
- 17.P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kuasnicke, and J. Luitz, Introduction to WIEN2 K, An Augmented plane wave plus local orbitals program for calculating crystal properties (Vienna: Vienna University of Technology, 2001).Google Scholar
- 32.T. Charpin, A Package for Calculating elastic tensors of cubic phases using WIEN: Laboratory of Geometrix F-75252 (Paris, France) (2001).Google Scholar
- 36.R.D. Shannon, Acta Crystallogr. Sect. A: Cryst. Phys. Diffr. Theor. Gen. Crystallogr. 32, 751 (1976).Google Scholar
- 45.A. Reuss and Z. Angew, Mater. Phys. 9, 49 (1929).Google Scholar
- 50.E. Schreiber, O.L. Anderson, and N. Soga, Elastic constants and measurements (New York: M.C Graw Hill, 1973).Google Scholar
- 53.A.T. Petit and P.L. Dulong, Ann. Chim. Phys. 10, 395 (1819).Google Scholar