Microscopic Sources of Solid-State NMR Shielding in Titanate of Alkaline Earth Perovskite MetalsClick to copy article linkArticle link copied!
- Javad NematollahiJavad NematollahiDepartment of Physics, Faculty of Sciences, University of Isfahan (UI), Hezar Gerib Avenue, Isfahan 81746-73441, IranMore by Javad Nematollahi
- Saeid Jalali-Asadabadi*Saeid Jalali-Asadabadi*E-mail: [email protected]Department of Physics, Faculty of Sciences, University of Isfahan (UI), Hezar Gerib Avenue, Isfahan 81746-73441, IranMore by Saeid Jalali-Asadabadi
Abstract
Nuclear magnetic resonance (NMR) parameters are calculated and analyzed in a series of titanate of alkaline earth perovskites to explore microscopic sources of their magnetic shieldings using a full-potential-based NMR scheme. In this method, there is no approximation to calculate the induced current density. The slope of the correlation between various approaches and available experimental data is successfully reproduced very close to the required ideal value (−1). Our NMR results are consistent with the experimental data and the available theoretical results calculated by the gauge-including projector augmented-wave (GIPAW) method. Moreover, we have predicted the chemical shifts of the compounds in which their experimental values have not been measured yet. Isotropic and anisotropic chemical shift parameters as well as associated asymmetries are analyzed. The analysis explores the relation between atomic and orbital characters of the valence and conduction bands wave functions as well as the 17O NMR shielding. Our results show that the NMR shielding varies by around 180 ppm through the materials under question. We, in agreement with the results reported on alkali fluorides, show that the variation of the NMR shielding in our investigated alkaline earth titanate perovskites is mostly related to the oxygen p-states. Furthermore, we show that the NMR chemical shifts strongly depend on the shape of the unoccupied titanium-d density of states (DOS) and alkaline-earth metals-d DOSs as well as their locations in the conduction region with respect to the Fermi level. It is also shown that the shielding calculated for the ordinary ice is less by 71.2 ppm than that derived for the water using TB-mBJ.
Cited By
Smart citations by scite.ai include citation statements extracted from the full text of the citing article. The number of the statements may be higher than the number of citations provided by ACS Publications if one paper cites another multiple times or lower if scite has not yet processed some of the citing articles.
This article is cited by 7 publications.
- Chen Xu, Yunfei Xiang, Chenglong Shi. First-principles study on the NMR shielding of transition metal semiconductors. Solid State Communications 2023, 366-367 , 115148. https://doi.org/10.1016/j.ssc.2023.115148
- Yali Wu, Yue Zhang, Qiang Li, Fengying Wang, Xiaoguang Zhao. Investigation of Oxygen Reduction Reaction on Ni Doped Silicon Nanotube (7, 0), Titanium (Ti) Doped Silicon Nanotube (9, 0) and Copper (Cu) Doped Silicon Nanocage (Si72) for Fuel Cells. Silicon 2022, 14
(13)
, 8173-8178. https://doi.org/10.1007/s12633-021-01585-4
- Ali Molaei Aghdam, Kamran Valizadeh, Amir Bateni, Nazanin Sojoodi, Mehdi Shaeban Jahanian, Anjan Kumar, Jinlian Giao. Potential of Cu-CNT(8, 0), V-C52, and Zn-SiNT(7, 0) catalysts for CO2 reduction to CH3OH. Journal of Molecular Liquids 2022, 360 , 119464. https://doi.org/10.1016/j.molliq.2022.119464
- Razieh Razavi. Investigation of Potential of Si76, C32, B16N16, Al38P38 as Anodes in Metal-Ion Batteries. Silicon 2022, 14
(9)
, 4787-4792. https://doi.org/10.1007/s12633-021-01269-z
- Zijian Ding, Mingxin Cai, Xiangchao Hui. Potential of Vanadium (V) doped CNT(10, 0) and Manganese (Mn) doped carbon nanocage (C60) as catalysts for oxygen reduction reaction in fuel cells. Inorganic Chemistry Communications 2022, 135 , 109095. https://doi.org/10.1016/j.inoche.2021.109095
- Xiudan Zhao, Tiejun Xu, Jingjing Lu, Haitao Liu. Study of potential of Fe-Si76 as catalyst for CO2 reduction to CH3OH. Journal of Molecular Liquids 2021, 343 , 117602. https://doi.org/10.1016/j.molliq.2021.117602
- M. Yazdanmehr, S. Jalali-Asadabadi, J. Nematollahi, A. Nourmohammadi, Iftikhar Ahmad. Predictions of bandgap and subbands of γ−Al2O3 in presence of intrinsic point defects by DFT+TB-mBJ. Computational Condensed Matter 2019, 19 , e00379. https://doi.org/10.1016/j.cocom.2019.e00379
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.