First-principles study of crystal structures and superconductivity of ternary 
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 and 
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 at high pressures

Liang, Xiaowei; Zhao, Shutao; Shao, Cancan; Bergara, Aitor; Liu, Hanyu; Wang, Linyan; Sun, Rongxin; Zhang, Yang; Gao, Yufei; Zhao, Zhisheng; Zhou, Xiang-Feng; He, Jingliang; Yu, Dongli; Gao, Guoying; Tian, Yongjun

doi:10.1103/physrevb.100.184502

Cited by 40 publications

(22 citation statements)

References 50 publications

(90 reference statements)

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“…Even though a set of flat bands can be spotted near the Fermi level as well as the presence of van Hove singularities (vHs) within H 3 S 13 , YH 6 and YH 10 14 systems, leading to the possibility of achieving high values of , this can be alternatively explained by the shape of the electronic band structure or density of states of our system. Our system’s electronic structures are similar to those found in YSH 6 15 , LaSH 6 15 , CeH 9 16 , and CeH 10 19 , in terms of steep branches near the Fermi level. However, we found that Li 5 MoH 11 does not exhibit high-temperature superconductivity.…”

Section: Resultssupporting

confidence: 75%

Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Tsuppayakorn‐aek

Sukmas

Ahuja

et al. 2021

Sci Rep

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Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P63/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P63cm structure transforms into the P63/mcm structure at 48 GPa. Phonon calculations confirm that the P63/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function.

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Section: Resultssupporting

confidence: 75%

Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Tsuppayakorn‐aek

Sukmas

Ahuja

et al. 2021

Sci Rep

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“…The CALYPSO code 32,33 based on the particle swarm optimization (PSO) method has been successfully applied to a variety of binary 7,8,34 and ternary [34][35][36] hydrides at high pressure. Herein, variable-cell crystalline structure predictions for PbH 4 , PbH 6 and PbH 8 containing 1 to 4 formula units per cell at 150 and 300 GPa were performed using the CALYPSO code.…”

Section: Methodsmentioning

confidence: 99%

Phase stability and superconductivity of lead hydrides at high pressure

et al. 2021

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Density functional theory calculations and crystal structure predictions using the particle swarm optimization method have been combined to determine stable hydrides of lead under pressure. In contrast to other group-IVa hydrides, the stoichiometry PbH6 is the first hydride to become stable, at just under 1 Mbar. For two previously studied stoichiometries PbH4 and PbH8, new energetically favorable phases were identified to become stable around 2 Mbar. In all structures, the hydrogenic sublattices comprises negatively charged H δ− 2 molecules. Competitive PbH4 and PbH6 structures are layered. PbH6 features H2 molecules intercalated between hexagonal close packed Pb-layers, the stable phase of dense pure lead, thus offering a potentially straightforward route towards synthesis. In PbH8, the Pb lattice adapts a beta-Sn structure and hydrogen atoms form quasi-1D-chains. All structures were found to be metallic and to feature superconductivity in their respective stability range, with moderately high Tc in the range 60-100 K for PbH4 and PbH6, and 161-178 K for PbH8.

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“…However, due to the diversity of ternary hydrides, the difficulty in searching for new superconducting hydrides has increased exponentially, and only about 20 potential superconducting hydrides have been predicted. [ 1–21 ] Compared with binary superconducting hydrides, ternary superconducting hydrides have a higher competitive possibility to achieve the room temperature superconductivity. The successful prediction of room temperature superconductor Li 2 MgH 16 is a good demonstration (estimated value of

T_\mathrm{c}\approx \ 473

K at 250 GPa).…”

Section: Introductionmentioning

confidence: 99%

The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure

Song

Hou

Castro

et al. 2022

Advcd Theory and Sims

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Structural stabilities of high‐pressure YMgHx phases (x=2−10,12,14$x = 2-10, 12, 14$, and 16) and their superconductivities are investigated by employing evolutionary‐algorithm‐based crystal search combined with first‐principles calculations. For predicted candidate structures of YMgHx, the convex hull and phonon analyses reveal seven stable and two metastable phases. For all the predicted phases, superconducting transition temperatures (Tc) are also predicted by using the McMillan formula. P4/mmm$P4/mmm$‐YMgH6 is found having Tc=76$T_\mathrm{c} = 76$ K at 300 GPa comparable to the boiling temperature of liquid nitrogen, and high‐Tc (≥77 K) being predicted for the H‐richer phases, P4/mmm$P4/mmm$‐YMgH8 (124 K at 300 GPa), Cmmm$Cmmm$‐YMgH12 (152 K at 250 GPa), and Fdtrue3¯m$Fd\bar{3}m$‐YMgH12 (190 K at 200 GPa), which possess clathrate structures composed of H14, H18, H24, and H24 cages, respectively. To elucidate why the H‐rich phases attain high‐Tc, electronic and phonon band structures as well as electron–phonon coupling strength are analyzed based on Eliashberg spectral functions. The clathrate structures exhibit both a larger H‐driven electronic density of states at the Fermi level and a denser H‐driven phonon density of states, correlating with larger EPC constants. These structural and chemical bonding analyses reveal that the highest‐Tc phase Fdtrue3¯m$Fd\bar{3}m$‐YMgH12 has H4 units formed in the sodalite cage.

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First-principles study of crystal structures and superconductivity of ternary YSH6 and LaSH6 at high pressures

Cited by 40 publications

References 50 publications

Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Phase stability and superconductivity of lead hydrides at high pressure

The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure

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