Abstract
We present the relation between Nuclear Magnetic Resonance (NMR) of 31P, optoelectronic and thermoelectric properties of MP3 (M = Ir, Co, Rh, Ni) compounds. Full potential linearized augmented plane wave (FP-LAPW) method and PBE-GGA/ mBJ plus spin–orbit coupling (SOC) approach are used for prediction of all spectra. Obtained 31P isotropic magnetic shielding value decreases from 60.5 ppm for IrP3 to −13.35 ppm for NiP3 due to the decreasing band gap as IrP3 > CoP3 > RhP3 > NiP3. The results demonstrate linear relationships between the magnetic shielding and chemical shifts. It is found that Plasmon energy decreases from about 24.43 for IrP3 to 21.97 eV for NiP3. Obtained results show that isotropic magnetic shielding for 31P has a dominating effect on the optoelectronic and thermoelectric properties of these compounds.
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