High-pressure phase transition of cesium chloride and cesium bromide

2014 ◽  
Vol 16 (33) ◽  
pp. 17924-17929 ◽  
Author(s):  
Shubo Wei ◽  
Chunye Zhu ◽  
Qian Li ◽  
Yuanyuan Zhou ◽  
Quan Li ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Structure Prediction ◽  
Cesium Chloride ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Phase Boundaries ◽  
Cesium Bromide ◽  
High Pressure Phase Transition ◽  
Pressure Phase

Using the CALYPSO method for crystal structure prediction combined with first-principles calculations, we have investigated the high-pressure crystal structures and established the corresponding phase boundaries for the prototypical AB-type compounds of CsCl and CsBr.

scholarly journals First-principles search of hot superconductivity in La-X-H ternary hydrides

2022 ◽  
Vol 8 (1) ◽  
Author(s):  
Simone Di Cataldo ◽  
Wolfgang von der Linden ◽  
Lilia Boeri
Keyword(s):  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Critical Temperatures ◽  
Experimental Conditions ◽  
Diamond Anvil ◽  
Pressure Phase ◽  
Recent Claim ◽  
Successive Heating

AbstractMotivated by the recent claim of hot superconductivity with critical temperatures up to 550 K in La + x hydrides, we investigate the high-pressure phase diagram of compounds that may have formed in the experiment, using first-principles calculations for evolutionary crystal structure prediction and superconductivity. Starting from the hypothesis that the observed Tc may be realized by successive heating upon a pre-formed LaH10 phase, we examine plausible ternaries of lanthanum, hydrogen and other elements present in the diamond anvil cell: boron, nitrogen, carbon, platinum, gallium, gold. We find that only boron and, to a lesser extent, gallium form metastable superhydride-like structures that can host high-Tc superconductivity, but the predicted Tc’s are incompatible with the experimental reports. Our results indicate that, while the claims of hot superconductivity should be reconsidered, it is very likely that unknown H-rich ternary or multinary phases containing lanthanum, hydrogen, and possibly boron or gallium may have formed under the reported experimental conditions, and that these may exhibit superconducting properties comparable, or even superior, to those of currently known hydrides.

scholarly journals High-pressure phase transitions in rubidium and caesium hydroxides

2016 ◽  
Vol 18 (24) ◽  
pp. 16527-16534 ◽  
Author(s):  
Andreas Hermann
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Phase Evolution ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

First-principles calculations on the phase evolution of RbOH and CsOH under compression suggest new high-pressure phases in both compounds.

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