Chain metallicity and antiferro-paramagnetism competition in underdoped YBa${}_2$Cu${}_3$O${}_{6+x}$: a first principles description

Alessio Filippetti, Giorgia M. Lopez, Mauro Mantega +1

We describe from advanced first principles calculations the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped YBa${}_2$Cu${}_3$O${}_{6+x}$. We fin…