title: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials.
abstract: We have calculated Nuclear Magnetic Resonance (NMR) spectroscopy for127I (quadrupolar nuclei I=5/2) in binary metal iodides XI (X=Li, Na, K, Rb and Cs) by using PBE- GGA, YS- PBE0 and mBJ exchange correlation potentials. The results show that the nature of bonds between Iodine and metal atoms are ionic. The main contribution in NMR spectroscopy is related to the induced current inside the atomic sphere and the remainder of the unit cell volume contributes only a few ppm. Obtained NMR shifts are compared with the NMR shielding data and the NMR shielding for metal-p band varies across the series about 221ppm. Density of states results indicate that the largest contribution in the shielding comes from the I-core electrons (1s and 4d). The NMR shielding graphs show that there are negative linear correlation with slope -1.18, -1.16 and -1.01 by PBE- GGA, YS- PBE0 and mBJ, respectively. The computed results by mBJ are in good agreement with the experimental values.
authors.affiliation: Department of Physics, Hakim Sabzevari University, Sabzevar 9617976487, Iran.
authors.forename: M
authors.initials: M
authors.lastname: Bashi
authors.affiliation: Department of Physics, Hakim Sabzevari University, Sabzevar 9617976487, Iran. Electronic address: Rahnama@hsu.ac.ir.
authors.forename: H A Rahnamaye
authors.initials: HA
authors.lastname: Aliabad
authors.affiliation: Department of Physics, Hakim Sabzevari University, Sabzevar 9617976487, Iran; ICTP, Associate federation Scheme, Medical Physics Field, Trieste, Italy.
authors.forename: A A
authors.initials: AA
authors.lastname: Mowlavi
authors.affiliation: Center for Computational Materials Science, University of Malakand, Chakdara, Pakistan; Vice-Chancellor, Abbottabad University of Science & Technology, Havelian, Pakistan.
authors.forename: Iftikhar
authors.initials: I
authors.lastname: Ahmad
keywords: Binary metal iodides; Nuclear magnetic resonance