TY - JOUR
T1 - Superconductivity in Th–H and Pu–H Compounds under High-Pressure Conditions
T2 - A First-Principles Study
AU - Cui, Huijuan
AU - Li, Menglei
AU - Zheng, Fawei
AU - Zhang, Ping
N1 - Publisher Copyright:
© 2022 Wiley-VCH GmbH.
PY - 2023/2
Y1 - 2023/2
N2 - Hydrogen-rich materials synthesized at megabar pressures have revolutionized the field of high-temperature superconductivity. Among hydrogen-rich materials, clathrate hydrides which show near-room-temperature superconductivity have been discovered in recent years. Herein, clathrate actinide hydrides are constructed, and their electronic properties and electron–phonon interaction as well as superconductivity under high pressures are theoretically investigated with density functional theory tools. The calculations adopt projected-augmented-wave (PAW) approach. The Perdew–Burke–Ernzerhof (PBE)-type generalized gradient approximation (GGA) is used for the exchange–correlation potentials. Specifically, Th–H and Pu–H compounds are presented, of which the stability is demonstrated via calculated phonon dispersions, and the superconducting transition temperatures Tc under 100, 200, and 400 GPa are estimated. ThH10 among Th–H compounds has the highest transition temperature of superconductivity, and Tc of ThH10 can reach 151.8 K under 200 GPa. PuH10 is also better than other investigated Pu–H compounds in superconductivity, but the highest Tc of PuH10 is only 31.4 K under 400 GPa, much lower than that of ThH10.
AB - Hydrogen-rich materials synthesized at megabar pressures have revolutionized the field of high-temperature superconductivity. Among hydrogen-rich materials, clathrate hydrides which show near-room-temperature superconductivity have been discovered in recent years. Herein, clathrate actinide hydrides are constructed, and their electronic properties and electron–phonon interaction as well as superconductivity under high pressures are theoretically investigated with density functional theory tools. The calculations adopt projected-augmented-wave (PAW) approach. The Perdew–Burke–Ernzerhof (PBE)-type generalized gradient approximation (GGA) is used for the exchange–correlation potentials. Specifically, Th–H and Pu–H compounds are presented, of which the stability is demonstrated via calculated phonon dispersions, and the superconducting transition temperatures Tc under 100, 200, and 400 GPa are estimated. ThH10 among Th–H compounds has the highest transition temperature of superconductivity, and Tc of ThH10 can reach 151.8 K under 200 GPa. PuH10 is also better than other investigated Pu–H compounds in superconductivity, but the highest Tc of PuH10 is only 31.4 K under 400 GPa, much lower than that of ThH10.
KW - first-principles calculations
KW - high-temperature superconductivity
KW - hydrogen-rich compounds
KW - plutonium hydrides
KW - thorium hydrides
UR - http://www.scopus.com/inward/record.url?scp=85143287146&partnerID=8YFLogxK
U2 - 10.1002/pssb.202200452
DO - 10.1002/pssb.202200452
M3 - Article
AN - SCOPUS:85143287146
SN - 0370-1972
VL - 260
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
IS - 2
M1 - 2200452
ER -