Globally stable structures of LixZn (x = 1–4) compounds at high pressures

Haixin Bi; Shoutao Zhang; Shubo Wei; Jianyun Wang; Dan Zhou; Quan Li; Yanming Ma

doi:10.1039/c5cp07897k

Globally stable structures of LixZn (x = 1–4) compounds at high pressures

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07897k ◽

2016 ◽

Vol 18 (6) ◽

pp. 4437-4443 ◽

Cited By ~ 5

Author(s):

Haixin Bi ◽

Shoutao Zhang ◽

Shubo Wei ◽

Jianyun Wang ◽

Dan Zhou ◽

...

Keyword(s):

Convex Hull ◽

High Pressures ◽

Globally Stable ◽

Stable Structures

The convex hull diagram of LixZn (x= 1–4) and LiZn in thePm3̄mstructure at 100 GPa.

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Beryllium and Magnesium Metal Clusters: New Globally Stable Structures and G0W0 Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c08960 ◽

2021 ◽

Vol 125 (7) ◽

pp. 1424-1435

Author(s):

Sunila Bakhsh ◽

Xiaohui Liu ◽

Yanyong Wang ◽

Lixin He ◽

Xinguo Ren

Keyword(s):

Metal Clusters ◽

Magnesium Metal ◽

Globally Stable ◽

Stable Structures

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Ternary superconducting cophosphorus hydrides stabilized via lithium

npj Computational Materials ◽

10.1038/s41524-019-0244-6 ◽

2019 ◽

Vol 5 (1) ◽

Cited By ~ 6

Author(s):

Ziji Shao ◽

Defang Duan ◽

Yanbin Ma ◽

Hongyu Yu ◽

Hao Song ◽

...

Keyword(s):

High Pressure ◽

First Principles ◽

Structure Prediction ◽

Pressure Range ◽

High Temperature Superconductor ◽

High Pressures ◽

Experimental Studies ◽

First Principles Calculations ◽

Ternary Compounds ◽

Stable Structures

Abstract Inspired by the diverse properties of sulfur hydrides and phosphorus hydrides, we combine first-principles calculations with structure prediction to search for stable structures of Li−P−H ternary compounds at high pressures with the aim of finding novel superconductors. It is found that phosphorus hydrides can be stabilized under pressure via additional doped lithium. Four stable stoichiometries LiPH3, LiPH4, LiPH6, and LiPH7 are uncovered in the pressure range of 100–300 GPa. Notably, we find an atomic LiPH6 with $$Pm\overline 3$$ P m 3 ¯ symmetry which is predicted to be a potential high-temperature superconductor with a Tc value of 150–167 K at 200 GPa and the Tc decreases upon compression. All the predicted stable ternary hydrides contain the P–H covalent frameworks with ionic lithium staying beside, but not for $$Pm\overline 3$$ P m 3 ¯ -LiPH6. We proposed a possible synthesis route for ternary lithium phosphorus hydrides: LiP + H2 → LiPHn, which could provide helpful and clear guidance to further experimental studies. Our work may provide some advice on further investigations on ternary superconductive hydrides at high pressure.

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