DFT calculation of the mixed AlB2-type transition metal diborides
Published: 20 June 2024| Version 1 | DOI: 10.17632/npmm82t6nz.1
Contributors:
, Description
1. the LDA-DFT assessment of the unary and binary AlB2-type transition metal diborides (group IVB and VB) at 0K 2. the PBEGGA-DFT assessment of the unary and binary AlB2-type transition metal diborides at 0K 3. the temperature dependent properties of the unary and binary AlB2-type transition metal diborides using the QHA with LDA-DFT 4. the temperature dependent properties of the unary AlB2-type transition metal diborides using the QHA with PBEGGA-DFT
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Institutions
Colorado State University
Categories
Density Functional Theory, Phonon, Phonon Density of State, Boride
Funding
National Science Foundation
NSF-DMR-2026766
National Science Foundation
NSF-DMR-2026760