TY - JOUR
T1 - First principles study of magneto-electronic and thermoelectric properties of quaternary CoZrMnSb for spintronics and waste heat recovery energy applications
AU - Azam, Abida
AU - Erum, Nazia
AU - Sharma, Ramesh
AU - Srivastava, Vipul
AU - Al-Qaisi, Samah
AU - Ghfar, Ayman A.
AU - Ullah, Hamid
AU - Ahmed, Zubair
N1 - Publisher Copyright:
© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.
PY - 2024/6
Y1 - 2024/6
N2 - In this study CoZrMnSb, a quaternary Heusler alloy has been explored utilizing the density functional theory based simulation package WIEN2k. The structural analysis exhibits an X1-type structure with a relaxed lattice constant of 6.27 Å in ferromagnetic phase. The band structure calculations show its half-metallic nature with full spin polarization states around the Fermi level at 0.56 eV energy. In addition, the magnetic moment is calculated to be 1.0 μB, which is in accordance with the Slater Pauling rule (Mtot = (Ztot–24) μB). The study shows the d-d hybridization of the transition metals Co, Zr, and Mn elements. Further, optoelectronic performances in terms of dielectric function, reflectivity, energy loss function, absorption coefficient have been determined for a range of photon energy up to12 eV (ultraviolet region). In optoelectronic applications, absorption of this material in visible light enhances its significance. The thermoelectric properties with chemical potential and thermodynamic properties in the pressure range of 0–40 GPa and temperature range of 0–1200 K have been analysed. Specific heat capacity and Debye temperature authenticate similar metallic behaviour of CoZrMnSb alloy at temperature versus pressure variations. At room temperature, the chemical potential study suggests high figure of merit ~ 0.9, which makes it a potential thermoelectric material. The suggested material has a high Seebeck coefficient and low thermal conductivity, making it a better match for waste heat recovery and spintronic applications.
AB - In this study CoZrMnSb, a quaternary Heusler alloy has been explored utilizing the density functional theory based simulation package WIEN2k. The structural analysis exhibits an X1-type structure with a relaxed lattice constant of 6.27 Å in ferromagnetic phase. The band structure calculations show its half-metallic nature with full spin polarization states around the Fermi level at 0.56 eV energy. In addition, the magnetic moment is calculated to be 1.0 μB, which is in accordance with the Slater Pauling rule (Mtot = (Ztot–24) μB). The study shows the d-d hybridization of the transition metals Co, Zr, and Mn elements. Further, optoelectronic performances in terms of dielectric function, reflectivity, energy loss function, absorption coefficient have been determined for a range of photon energy up to12 eV (ultraviolet region). In optoelectronic applications, absorption of this material in visible light enhances its significance. The thermoelectric properties with chemical potential and thermodynamic properties in the pressure range of 0–40 GPa and temperature range of 0–1200 K have been analysed. Specific heat capacity and Debye temperature authenticate similar metallic behaviour of CoZrMnSb alloy at temperature versus pressure variations. At room temperature, the chemical potential study suggests high figure of merit ~ 0.9, which makes it a potential thermoelectric material. The suggested material has a high Seebeck coefficient and low thermal conductivity, making it a better match for waste heat recovery and spintronic applications.
KW - Fermi level
KW - Power factor
KW - Quaternary Heusler alloys
KW - Semi-classical Boltzmann theory
KW - Slater-Pauling rule
UR - http://www.scopus.com/inward/record.url?scp=85191659065&partnerID=8YFLogxK
U2 - 10.1007/s11082-024-06891-w
DO - 10.1007/s11082-024-06891-w
M3 - Article
AN - SCOPUS:85191659065
SN - 0306-8919
VL - 56
JO - Optical and Quantum Electronics
JF - Optical and Quantum Electronics
IS - 6
M1 - 1001
ER -