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Abstract
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The Nuclear Magnetic Resonance (NMR) of 125Te atom and optoelectronic spectra in the X2TeO3 (X = Na, K, Ag) and PbTeO3 compounds are investigated by the modified Becke-Johnson (mBJ) potential. Obtained magnetic shielding and the experimental chemical shifts are in close agreement. The X ions control polarity of the magnetic shielding around the 125Te nucleus and σiso(X) increases from Na2TeO3 to PbTeO3 compounds. Calculated band gap of X2TeO3 (X = Na, K, Ag) and PbTeO3 compounds are 3.23, 0.24, 3.63 and 3.95 eV, respectively. Density of states results show that the X1,2-p states in the bottom of the valence band have an essential role in the value of 125Te NMR chemical shielding. The magnetic shielding of X atoms governs on the optical properties, such as the static dielectric function, refractive indexes and plasmon energies.
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