Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation

Liu, Yunxian; Duan, Defang; Huang, Xiaoli; Tian, Fubo; Li, Da; Sha, Xiaojing; Wang, Chao; Zhang, Huadi; Yang, Ting; Liu, Bingbing; Cui, Tian

doi:10.1021/acs.jpcc.5b03791

Cited by 29 publications

(27 citation statements)

References 35 publications

(50 reference statements)

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“…359 DFT calculations predicted that metallic R3m and Im3m symmetry H 3 S phases became preferred above 111 and 180 GPa, respectively. The EPC of both structures was found to be particularly high, and the T c was estimated as being [155][156][157][158][159][160][161][162][163][164][165][166] GPa. The cubic Im3m structure is illustrated in Fig.…”

Section: Sulfurmentioning

confidence: 98%

The Search for Superconductivity in High Pressure Hydrides

Zarifi

Terpstra

et al. 2019

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

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The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we review the plethora of studies that have been undertaken in the last decade on the main group and transition metal hydrides, as well as a few of the rare earth hydrides at pressures attainable in diamond anvil cells. The aggregate of data shows that the propensity for superconductivity is dependent upon the species used to "dope" hydrogen, with some of the highest values obtained for elements that belong to the alkaline and rare earth, or the pnictogen and chalcogen families.

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Section: Sulfurmentioning

confidence: 98%

The Search for Superconductivity in High Pressure Hydrides

Zarifi

Terpstra

et al. 2019

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

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“…The following works refer to studies of binary hydrides under pressure for which some of the information was taken Fig. 21: Li [542], K [543], Fr [434], Be [544], Mg [545], Ca [176], Sr [546,547] Ba [548], Ra [434], Sc [549], Y [182], La [182,177], (Ce, Pr, Nd, Ho, Er, Tm, and Lu) [434], Ac [550], Th [551], Pa [434,552], U [553], (Np, Cm) [434], (Ti,Zr,Hf) [434], V [554], Nb [555,556], Ta [557], Cr [558], W [559], Tc [560], Ru [561], Os [562], (Rh,Ir) [563], Pd [440,564], Pt [565,566,563,567], Au [563], B [568], Al [569], Ga [570], In [571], Si [159,572], Ge [573,574,…”

Section: Appendixmentioning

confidence: 99%

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

et al. 2020

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Two hydrogen-rich materials: H 3 S and LaH 10 , synthesized at megabar pressures have revolutionized the field of superconductivity by providing a first glimpse into the solution for the hundred-year-old problem of room-temperature superconductivity. The mechanism governing these exceptional superconductors is the conventional electron-phonon coupling. Here, we describe recent advances in experimental techniques, superconductivity theory and first-principles computational methods, which made this discovery possible. The aim of this work is to provide an up-to-date compendium of the available results on superconducting hydrides and explain the synergy of different methodologies that led to the extraordinary discoveries in the field. Furthermore, in an attempt to evidence empirical rules governing superconductivity in binary hydrides under pressure, we discuss general trends in electronic structure and chemical bonding. The last part of the Review introduces possible strategies to optimize pressure and transition temperatures in conventional superconducting materials. Directions for future research in areas of theory, computational methods and high-pressure experiments are proposed, in order to advance our understanding of superconductivity.

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“…First principles calculations did not find superconductivity in P m3m FeH 3 at 150 GPa, 26 100 GPa was calculated for an F m3m symmetry OsH phase. 58 These estimates do not bode well for superconductivity within the Group 8 polyhydrides under pressure.…”

Section: Resultsmentioning

confidence: 96%

Crystal Structures and Properties of Iron Hydrides at High Pressure

Zarifi

Liu

et al. 2018

J. Phys. Chem. C

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Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH 5 , P mma FeH 6 and P 2/c FeH 6 contain hydrogenic lattices that result from slight distortions of the previously predicted I4/mmm FeH 5 and Cmmm FeH 6 structures. Density functional theory calculations show that neither the I4/mmm nor the Cmca symmetry FeH 5 phases are superconducting. A P 1 symmetry FeH 7 phase, which is found to be dynamically stable at 200 and 300 GPa, adds another member to the set of predicted nonmetallic transition metal hydrides under pressure. Two metastable phases of FeH 8 are found, and the preferred structure at 300 GPa contains a unique 1-dimensional hydrogenic lattice.

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Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation

Cited by 29 publications

References 35 publications

The Search for Superconductivity in High Pressure Hydrides

The Search for Superconductivity in High Pressure Hydrides

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

Crystal Structures and Properties of Iron Hydrides at High Pressure

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