Scientists have used the Modified Becke–Johnson potential to calculate spin-polarized electronic and magnetic properties. It is an improved correction method in Density Function Theory that gives more accurate band gap and electronic structure.
ε (ω) = ε1 ω + iε2 ω
The frequency-dependent dielectric function of a material has a major impact on its applications. Here, the dispersion, or how the speed of light changes in a material, was described by using real part ε1 (ω) , and optical absorption was described by using the imaginary part ε2( ω)
the doped system Fe in YMnO3 has an overall smaller value of the Seebeck coefficient than the undoped one, as doping introduces additional charge carriers in a material, which reduces the Seebeck effect
They optimized the crystal structure using third order Birch–Murnaghan Equation of State.This tells how the crystal’s total energy changes when its volume is slightly stretched or compressed — used to find the most stable structure. It depends on bulk modulus, its derivative, Pressure and Volume ratio.
The magnetic susceptibility of YFexMn1-xO3 decreases with increasing temperature. This is because, as with the rise of temperature, the magnetic domains become increasingly disordered, which reduces the net magnetization. This pattern follows the Curie-Weiss law of magnetization.
Pure YMnO₃: mostly Mn 3d and O 2p orbitals dominate near the Fermi level.
With Fe doping: Fe 3d orbitals appear and mix with Mn 3d states. This mixing shifts energy levels → smaller band gap and stronger magnetism. Increasing Fe adds asymmetry between spin-up and spin-down channels → ferromagnetic tendency.
Source: https://arxiv.org/pdf/2510.18754
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