Elucidating the effect of V_x doped LaFe_1−xO₃ for advanced optical, spintronic, and thermoelectric devices

Abstract

In this theoretical work, we perform an investigation to study the influence of V doping in LaFeO 3 (LFO). For V doping, the opted Fe site shows remarkable modifications in the inherited attributes of pristine LFO. We use formation energies and optimizations to explore the ground state structural stability. Electronic properties of stable structures reveal large spin polarization effects with spin-up (metallic) and spin-down (semiconducting) configurations. We observe the highest ferromagnetism for V-25% doping which is a suitable candidate for application in magnetic tunnel junctions.Optical analysis reveals that the studied materials are highly transparent under incident light. All thermoelectric results suggest that the compounds can be categorized as p-type doping. The thermoelectric parameters predict that the present compounds have beneficial thermoelectric industrial applications, especially V 0.25 -LFO and V 0.5 -LFO. We expect that these compounds are suitable functional materials for novel magnetic or spintronic devices and as transparent conducting materials.

Synergistically investigating the structural, magnetic, opto-electronic, and thermo-elastic traits of LaFe1−xNixO3 for novel electronic applications

“…All compounds have shown a mechanical stability for the cubic phase. The strength of materials can be estimated using moduli of elasticity, which have been estimated using well defined mathematical relations such as bulk modulus B , C 2C 3 11 12  = is used, which C 0  > indicates the majority of bonds exhibit ionic bonding while for C 0  < majority bonds are covalent. All studied compounds indicate a predominant ionic nature.…”

“…These compounds have been extensively studied due to novel applications in power generation, fuel cells, spintronics, actuators, magnetic sensors, super-strong composite alloys, supercapacitors, high-pressure optical and magnetic sensors, piezoelectric sensors, and radiation tracers [1][2][3]. Through experiments and theoretical findings, it has been found that most of the aforementioned applications are found in those perovskites that exhibit a multiferroic nature [4][5][6][7] and have a wide band gap of 1.5-3.0 eV, thus serving as good absorbers for solar cells and photochemical applications [8][9][10][11]. Moreover, some of the perovskite compounds have a halfmetallic nature, which allows for their use in useful optical applications in different energy ranges [12,13].…”

Tailoring of structural, morphological, electrical, and magnetic properties of LaMn1−xFexO3 ceramics

“…9,16 Orthorhombically distorted LFO-perovskite was found to have multiferroic properties and has potential applications as a spin lter in spintronics. 17,18 It has been observed that 3d cations on the B-site (i.e., Mn 4+ or Fe 3+ ) of the crystal lattice drive the electrical and magnetic properties of LMO and LFO. The double exchange mechanism (DE) and the Jahn-Teller effect are the two main reasons for the co-existence of two ferroic orders in LMO and LFO ceramics.…”

“…9,16 Orthorhombically distorted LFO-perovskite was found to have multiferroic properties and has potential applications as a spin filter in spintronics. 17,18…”

DFT insights into LaFeO3 with Mn substitution: A promising path to energy‐efficient magneto‐optical applications

“…Experimental and theoretical studies reported that perovskites have been of interest in the majority of the aforementioned applications which demonstrate their multiferroic characteristics 4–7 . Moreover, owing to their 1.5–3.0 eV broad energy band gap, these perovskites exhibit excellent absorption properties for employment in solar cell and photochemical applications 8–11 …”