Journal
PHYSICAL REVIEW B
Volume 87, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.054107
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Funding
- NSF [DMR-1005413]
- postdoctorate scholarship of CoHE (Turkish Council of Higher Education)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1005413] Funding Source: National Science Foundation
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Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH4, MgH12, and MgH16 are found to be thermodynamically stable with respect to decomposition into MgH2 and H-2 near 100 GPa, and all lie on the convex hull by 200 GPa. MgH4 contains two H- anions and one H-2 molecule per Mg2+ cation, whereas the hydrogenic sublattices of MgH12 and MgH16 are composed solely of Hd(2)(delta-) molecules. The high-hydrogen content stoichiometries have a large density of states at the Fermi level, and the T-c of MgH12 at 140 GPa is calculated to be nearly three times greater than that of the classic hydride, MgH2, at 180 GPa. DOI: 10.1103/PhysRevB.87.054107
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