Ferromagnetic Phase Stability, Magnetic, Electronic,
Elasto-Mechanical and Thermodynamic Properties of BaCmO
SAJAD AHMAD DAR,
UMESH KUMAR SAKALLE,
and VANSHREE PAREY
1.—Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal 462008, MP,
India. 2.—Department of Physics, NRI Institute of Research & Technology, Bhopal 462021, MP,
India. 3.—Department of Physics, S. N. P. G. College, Khandwa 450001, MP, India.
4.—Department of Physics, Barkatullah University, Bhopal 462026, MP, India. 5.—e-mail:
The structural, electronic, elasto-mechanical and thermodynamic properties of
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 approxima-
tions was found to be large and with an integer value of 6 l
, this integer value
of magnetic moment also proves the half-metallic nature for BaCmO
calculated elastic constants have been used to predict mechanical properties
like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (m).
The calculated B/G and Cauchy pressure (C
) present the brittle nature
. 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.
Key words: BaCmO
, DFT, half-metallic and ferromagnetic,
thermodynamics: elastic and mechanical properties
Advances in material science and technology has
led to an escalation in the search for novel materials
due to mounting demands in different ﬁelds like
etc. For such wonderful
demands, materials like perovskites and related
compounds have always enjoyed a ﬁrst place.
Perovskite materials have found extensive applica-
tions in the novel device fabrications like gas
sensing, sharp memory, thermoelectric devices, fuel
cells and spintronics.
Transuranic elements and their compounds
have always remained a challenge for the exper-
imentalist because of their radioactive nature.
Advances in computational and theoretical meth-
ods have removed the barrier in handling these
materials which are highly radioactive and has,
hence, paved a way to investigate and predict the
properties of these correlated and radio-active
systems. Recently perovskites BaAmO
(Received September 19, 2017; accepted March 21, 2018;
published online April 2, 2018)
Journal of ELECTRONIC MATERIALS, Vol. 47, No. 7, 2018
2018 The Minerals, Metals & Materials Society