Related Experiment Video
Updated: Aug 3, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO5 compound
H A Rahnamaye Aliabad1, Muhammad Aamir Iqbal2, F Amiri-Shookoh3
1Department of Physics, Hakim Sabzevari University, Sabzevar, Iran. rahnama@hsu.ac.ir.
Abstract:
This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic properties of the BiMnVO5 compound using the full-potential linearized augmented plane wave method within the generalized gradient approximation by employing the Hubbard model (GGA + U). The 209Bi and 51V chemical shifts and bandgap values of the BiMnVO5 compound in a triclinic crystal structure are found to be directly related to Hubbard potential. The relationship between the isotropic nuclear magnetic shielding σiso and chemical shift δiso is obtained with a slope of 1.0231 and - 0.00188 for 209Bi and 51V atoms, respectively. It is also observed that the bandgap, isotropic nuclear magnetic shielding, and chemical shifts increase with the change in Hubbard potentials (U) of 3, 4, 5, 6, and 7.
More Related Videos
08:12Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films
Published on: September 8, 2017
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Diamagnetic Shielding of Nuclei: Local Diamagnetic Current
π Electron Effects on Chemical Shift: Overview
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
Valence Bond Theory
Hybridization of Atomic Orbitals I
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds