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…