Crystal structure prediction and non-superconductivity of N-doped LuHat near ambient pressure.

J Phys Condens Matter

Science and Technology on Plasma Physics Laboratory, Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900, People's Republic of China.

Published: November 2023

Lanthanide polyhydrides, which have attracted the attention of researchers, are considered as a potential candidate material for high-temperature superconductivity. Especially, it is reported that N-doped LuHexhibits near ambient superconductivity recently. It has attracted attention to room temperature superconductivity of ternary Lu-N-H systems at near ambient pressure. Here, we constructed a LuNH(N-doped LuH) compound to predict the crystal structural at relatively low pressures. We found a stable ternary LuNHstructure with a tetragonal4phase under 5 GPa. In addition, ourTccalculations show that the4LuNHstructure does not exhibit superconductivity down to 0.3 K at near ambient pressure due to the H atoms hardly contribute to acoustical phonons.

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http://dx.doi.org/10.1088/1361-648X/ad0a4cDOI Listing

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