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Density Functional Theory

All articles tagged with #density functional theory

science2 years ago

"Unveiling Superconductivity: Nickelate's Remarkable 80 K Threshold under Pressure"

Researchers have observed signatures of superconductivity in single crystals of La3Ni2O7 under high pressure, with a maximum transition temperature (Tc) of 80 K. The superconducting phase exhibits an orthorhombic structure and involves the mixing of Ni cations' orbitals with oxygen 2p orbitals. Density functional theory calculations suggest that superconductivity emerges coincidently with the metallization of certain bonding bands. This discovery provides important clues for understanding high-transition-temperature superconductivity in Ruddlesden-Popper double-layered perovskite nickelates and offers a new family of compounds to investigate the mechanism behind high-Tc superconductivity.