TY - JOUR
T1 - First-principles investigation on the structural, electronic, vibrational and magnetic properties of the Co-substituted orthorhombic SrSnO3
AU - Sattar, Muhammad Atif
AU - Benkraouda, Maamar
AU - Amrane, Noureddine
N1 - Funding Information:
This research was supported under the United Arab Emirates University (UAEU) of United Arab Emirates (UAE) through the University Program for Advanced Research (Grant Number 31S360-UPAR ).
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/8/1
Y1 - 2020/8/1
N2 - Half-metallic (HM) ferromagnets provide an excellent possibility to design spintronic applications, yet a limited number of ferromagnetic materials are available which provide half-metallicity only in one spin channel. Moreover, often theoretically explored HM gap disappears when the material is synthesized experimentally due to small lattice mismatch happens which further hinders the advancement of spin-based applications. In this study, we have systematically explored the structural, electronic, formation, vibrational and magnetic properties of the Co-substituted SrSn(1−x)CoxO3wherex=0,0.25,0.5,0.75 (SSCO) alloys by employing first-principles methods with hybrid functionals. The Co-doping at the Sn-site induced the spontaneous magnetism into the non-magnetic orthorhombic SrSnO3 (SSO) perovskite material. Our calculations show that there are two ferromagnetic semiconductor materials found at the Co doping concentration of x = 0.5 & 0.75 with the large values of energy bandgaps. Furthermore, HM ferromagnetic ground state appears for the Co-doping of SSO at x = 0.25 which is vibrationally stable at the Г-point and has an integral magnetic moment of 1μB. The orthorhombic SrSn0.75Co0.25O3 alloy can be the prospective contender for the spintronic applications due to its thermodynamic and dynamic stability and large value of the HM gap (0.38 eV).
AB - Half-metallic (HM) ferromagnets provide an excellent possibility to design spintronic applications, yet a limited number of ferromagnetic materials are available which provide half-metallicity only in one spin channel. Moreover, often theoretically explored HM gap disappears when the material is synthesized experimentally due to small lattice mismatch happens which further hinders the advancement of spin-based applications. In this study, we have systematically explored the structural, electronic, formation, vibrational and magnetic properties of the Co-substituted SrSn(1−x)CoxO3wherex=0,0.25,0.5,0.75 (SSCO) alloys by employing first-principles methods with hybrid functionals. The Co-doping at the Sn-site induced the spontaneous magnetism into the non-magnetic orthorhombic SrSnO3 (SSO) perovskite material. Our calculations show that there are two ferromagnetic semiconductor materials found at the Co doping concentration of x = 0.5 & 0.75 with the large values of energy bandgaps. Furthermore, HM ferromagnetic ground state appears for the Co-doping of SSO at x = 0.25 which is vibrationally stable at the Г-point and has an integral magnetic moment of 1μB. The orthorhombic SrSn0.75Co0.25O3 alloy can be the prospective contender for the spintronic applications due to its thermodynamic and dynamic stability and large value of the HM gap (0.38 eV).
KW - Electronic properties
KW - Formation energy
KW - Half-metallic ferromagnetism
KW - Magnetic semiconductor
KW - Perovskites
KW - Phonon
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U2 - 10.1016/j.physb.2020.412216
DO - 10.1016/j.physb.2020.412216
M3 - Article
AN - SCOPUS:85084190025
SN - 0921-4526
VL - 590
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
M1 - 412216
ER -