title: Pressure-Stabilized Superconductive Ionic Tantalum Hydrides.
abstract: High-pressure structures of tantalum hydrides were investigated over a wide pressure range of 0-300 GPa by utilizing evolutionary structure searches. TaH and TaH2were found to be thermodynamically stable over this entire pressure range, whereas TaH3, TaH4, and TaH6become 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-Tcsuperconductivity with an estimated value of 124.2-135.8 K.
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Quan
authors.initials: Q
authors.lastname: Zhuang
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Xilian
authors.initials: X
authors.lastname: Jin
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Tian
authors.identifier: http://orcid.org/0000-0002-9664-848X
authors.initials: T
authors.lastname: Cui
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Yanbin
authors.initials: Y
authors.lastname: Ma
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Qianqian
authors.initials: Q
authors.lastname: Lv
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Huadi
authors.initials: H
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Xing
authors.initials: X
authors.lastname: Meng
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors.forename: Kuo
authors.initials: K
authors.lastname: Bao