Effects of negative chemical pressure on the structural, mechanical, and electronic properties of molybdenum-doped strontium ferrite. (March 2021)

• Record Type: Journal Article
• Authors: Hossain, Khandaker Monower; Hasan, Zahid
• Is Part Of: Materials today communications. Volume 26(2021)
• Publication Date: 2021-03
• Subjects: Negative chemical pressure -- Perovskite materials -- Structural properties -- Mechanical properties -- Electronic properties; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2020.101908
• Languages: English
• ISSNs: 2352-4928

Abstract

Graphical abstract: Variation in Pugh's and Poisson's ratio of SrFe1- x Mo x O3 ( x = 0, 0.01, 0.05, 0.1, and 0.2) to identify ductile/brittle nature and band diagram of BaSn1- x Sb x O3 ( x = 0.2) for spin up states In this study, we have employed the pseudo-potential plane-wave (PP-PW) first-principles approach based on the density functional (DFT) theory, within the scheme of Generalized Gradient Approximation (GGA) associated with Perdew-Burke-Ernzerhof (PBE) to investigate the influences of negative chemical pressure (induced by doping Mo) on the structural, mechanical, and electronic properties of cubic perovskites SrFe1- x Mo x O3 ( x = 0, 0.01, 0.05, 0.1, and 0.2). All the properties being studied exhibited striking effects of negative chemical pressure, which were broadly discussed in this paper. Highlights: Effects of negative chemical pressure (induced by doping Mo) on the physical properties of SrFe1-x Mox O3 were studied. The estimated negative values of formation enthalpy confirmed the structural stability of all the doped systems. The mechanical properties exhibited the prominent effects of negative chemical pressure on the studied system. The band structures displayed an increasing accumulation of electrons at Fermi level with increasing doping level of Mo. Abstract: In this research, the effects of negative chemical pressure on various physical properties of SrFeO3 were investigated by partially substituting larger Mo at smaller Fe-site. The calculated lattice parameters exhibited a linear increasing trend according to the Vegard's rule with increasing doping of Mo confirmed the existence of negative chemical pressure within the compound. The calculated formation enthalpy as well as elastic constants that satisfied the Born criteria ensured the structural and mechanical stability, respectively, of our system under varied doping of Mo. In addition, the mechanical properties, including the elastic moduli, Pugh's ratio, Poisson's ratio, hardness, and machinability index, were also successfully investigated and noticeably affected by the negative chemical pressure induced by doping. Moreover, it would be possible to tune the band structure of SrFeO3 by partially substituting Mo at Fe-site. The accumulation of electron carriers in the vicinity of Fermi level was increased with the increment of doping level, which was justified by DOS calculations. More interestingly, the flat bands close to the Fermi level predicted the superconducting nature of this compound (both undoped and doped) under study.