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cond-mat.mtrl-sci2023
Challenges for density functional theory in simulating metal-metal singlet bonding: a case study of dimerized VO2
Yubo Zhang, Da Ke, Junxiong Wu +5
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. Thi…
cond-mat.mtrl-sci2023★ 8 cited
Comparing first-principles density functionals plus corrections for the lattice dynamics of YBaCuO
Jinliang Ning, Christopher Lane, Bernardo Barbiellini +5
The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insight…