Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Yb(II)BeH4 and Cs3Yb(III)H6.
Two examples of novel, as yet unsynthesized ternary lanthanide hydrides--Yb(II)BeH4 and Cs3Yb(III)H6--are investigated computationally. Their unprecedented electronic structure is discussed and the potential superconductivity of Cs3Yb(III)H6 explored. Methods of synthesis are postulated for both compounds.
Jaroń
Tomasz
T
Department of Chemistry, Warsaw University, Pasteur 1, 02093, Warsaw, Poland.
Grochala
Wojciech
W
Hoffmann
Roald
R
D001608:Beryllium / Q000737:chemistry*; D002586:Cesium / Q000737:chemistry*; D004553:Electric Conductivity; D005459:Fluorides / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D015394:Molecular Structure; D013816:Thermodynamics; D015018:Ytterbium / Q000737:chemistry*
D002586:Cesium; D006859:Hydrogen; D015018:Ytterbium; D001608:Beryllium; D005459:Fluorides