Physical pressure and chemical doping effects on electronic and magnetic properties of rare-earth-based Heusler compound (Au2PrIn) by using computational methods*

The Heusler family of compounds (X2YZ type) consists of a large number of compounds with a range of physical properties. In recent times a new full Heusler compound Au2PrIn was synthesized experimentally and suggested to exhibit novel physical properties but so far there is no detailed investigation on this compound. Ground state magnetic structure of the Au2PrIn compound was investigated by using DFT-based computational methods. The ground state was identified by comparing the total energy of all possible types of magnetic correlations of Pr atoms in the unit cell. The total energy of the ground state was checked with and without applying Hubbard U interaction. Ground state magnetic properties were investigated (with U) by applying physical pressure and chemical pressure as non-thermal tuning parameters. Physical pressure shows a very weak effect on the magnetic moment of the ground state. The chemical pressure effect was investigated by chemically doping Au site and found that it has a strong effect on the magnetic ground state.