Abstract
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.
Original language | English (US) |
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Journal | ACS Applied Energy Materials |
DOIs |
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State | Accepted/In press - Jan 1 2020 |
All Science Journal Classification (ASJC) codes
- Chemical Engineering (miscellaneous)
- Energy Engineering and Power Technology
- Electrochemistry
- Materials Chemistry
- Electrical and Electronic Engineering