Electric field gradients in 2H–NbSe₂: ⁹³Nb NMR measurements and first-principles calculations

Abstract

Accurate atomic scale structure is of importance for revealing the still mysterious electronic phase transitions in a famous 2D metal, 2H–NbSe2. In this work, the electric field gradients (EFGs) of 2H–NbSe2 at Nb sites in the normal state were investigated by 93Nb nuclear magnetic resonance spectroscopy in combination with first-principles computations. The previous T 3/2 and linear T models for describing the temperature dependent EFGs were tested and discussed according to our measured and theoretically computed EFG data in this two-dimensional metal.