Calculated g-factors of 5d double perovskites Ba2NaOsO6 and Ba2YOsO6

TL;DR

This paper calculates the g-factors of Os 5d electrons in two double perovskites using Wannier functions, revealing hybridization effects and analyzing magnetic interactions.

Contribution

It introduces a method to compute g-factors considering hybridization corrections in complex oxides, providing insights into their magnetic properties.

Findings

Hybridization corrections are minor for Ba2YOsO6 but crucial for Ba2NaOsO6.

Non-zero g-factor observed for Ba2NaOsO6 d1 ions due to hybridization.

Exchange interactions in Ba2YOsO6 align with its magnetic structure.

Abstract

Using Wannier functions to represent the density functional results we calculate the hybridization corrections to the orbital momentum operator in the Os 5d shell of Mott insulators Ba2NaOsO6 and Ba2YOsO6. The g-factors are obtained by evaluating the spin and orbital momentum operators in the atomic ground states of the Os ion. While the hybridization corrections play minor role in d3 ion of Ba2YOsO6 with dominant spin moment, they are instrumental for observation of non- zero g-factor of the d1 ions of Ba2NaOsO6. In addition we analyze the exchange interactions in Ba2YOsO6 and find them consistent with the reported magnetic structure.