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Pressure-Stabilized Superconductive Ionic Tantalum Hydrides.
Inorganic Chemistry 2017 April 4
High-pressure structures of tantalum hydrides were investigated over a wide pressure range of 0-300 GPa by utilizing evolutionary structure searches. TaH and TaH2 were found to be thermodynamically stable over this entire pressure range, whereas TaH3 , TaH4 , and TaH6 become thermodynamically stable at pressures greater than 50 GPa. The dense Pnma (TaH2 ), R3̅m (TaH4 ), and Fdd2 (TaH6 ) compounds possess metallic character with a strong ionic feature. For the highly hydrogen-rich phase of Fdd2 (TaH6 ), a calculation of electron-phonon coupling reveals the potential high-Tc superconductivity with an estimated value of 124.2-135.8 K.
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