In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature T c of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower T cs. Compared with YH3, the T c of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.

10.1088/1361-648x/aa787d

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Citations (21)

Erratum to ‘A first-principles study of oxidation pattern in magic Si7 cluster’ [Chem. Phys. Lett. 430 (2006) 1]

Chemical Physics Letters (2007)

Qijiao Zang Zheng Su Wen‐Cai Lu C.Z. Wang K. M. Ho

Coupled cluster

10.1016/j.cplett.2007.03.110

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Exact Representation of Electronic Structures in Crystals in Terms of Highly Localized Quasiatomic Minimal Basis Orbitals

APS March Meeting Abstracts (2004)

Wen‐Cai Lu Cai‐Zhuang Wang Tzu-Liang Chan Klaus Ruedenberg K. M. Ho

Basis (linear algebra)

Representation

STO-nG basis sets

Source

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Structures ofSi7H2m(m=1–7…

Physical Review B (2006)

Mingsheng Tang C. Z. Wang Wen‐Cai Lu Kai‐Ming Ho

Structures of ${\mathrm{Si}}_{7}{\mathrm{H}}_{2m}$ $(m=1--7)$ clusters are studied by a global search strategy using a genetic algorithm in combination with tight-binding potentials to describe the interatomic interactions. The low-energy structures obtained from the global search are further studied by ab initio calculations. Almost all the lowest-energy structures (except ${\mathrm{Si}}_{7}{\mathrm{H}}_{12}$) obtained from our present study are energetically more stable than those structures previously proposed. Using the lower-energy isomers from our calculations, the relationship between the geometric structures and energetic stabilities of the hydrogenated silicon clusters is also discussed.

10.1103/physrevb.74.195413

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Citations (10)

Masthead

Chemische Berichte (1963)

W. Gräßmann W. Jost Wen‐Cai Lu Ke A. Rieche

10.1002/cber.19630960801

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Search for most stable structure of Si8H8 cluster

Chemical Physics Letters (2003)

Mingsheng Tang Wen‐Cai Lu C.Z. Wang Kai‐Ming Ho

10.1016/s0009-2614(03)01102-3

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Citations (12)