Abstract
Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict hbox {HfH}_{6} by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of Imbar{3}m. The first-principles calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the Imbar{3}m structure is thermodynamically and dynamically stable. This remarkable result of the Imbar{3}m structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature (T_{c}) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high-T_{c} of 132 K.
Highlights
Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors
LaH10 was reported that it is a face-centered cubic structure with a space group of Fm3 ̄m, and later on showing that it has a Tc above 250 K19,20, besides, this material successfully demonstrated the importance of metallic hydrogen, appearing that it has a high potential for superconductivity
The searching for the structures of the clathrate hafnium hexahydride HfH6 was performed by the Universal Structure Predictor: Evolutionary Xtallography (USPEX)[36]
Summary
Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. The firstprinciples calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the Im3 ̄m structure is thermodynamically and dynamically stable This remarkable result of the Im3 ̄m structure shows the van Hove singularity at the Fermi level by determining the density of states. Li-Mg-H compound predicted to be Li2MgH1624, and its Tc predicted to be 423 K at a pressure of 250 GPa by increasing electron density of states at the Fermi level These methodologies can point out that materials design can open a door for the possibility of achieving high-Tc. Recently, the superconductivity of metal superhydrides was studied in a binary compound hafnium-hydrogen[29], it can see hydrogen pentagraphenelike structure, which stabilized by hafnium. There are neither experimentally nor theoretically studies under high-pressure above 300 GPa
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