Gorai and Stevanovic1 are correct regarding the band gap calculations using VASP. We started the first-principles calculations for a-Mg3Sb2 using the code CASTEP2 and ultrasoft pseudopotentials (USPPs)-PBE as reported in Figure 2 in our paper.3 It is our oversight for the mixture of two sets of calculations using VASP and CASTEP, respectively, for which we apologize.
All Science Journal Classification (ASJC) codes
- Chemical Engineering (miscellaneous)
- Energy Engineering and Power Technology
- Materials Chemistry
- Electrical and Electronic Engineering