Electronic Structure of Strongly Correlated Systems

Table 8

The total energies per formula unit calculated with the LDA+𝑈 method for various models for charge and magnetic ordering in 𝛼^-NaV₂O₅ [245]. The lowest energy of the zig-zag CO model with AF intrachain and F interchain magnetic ordering is taken as zero energy.

Model	Charge order	Magnetic order		𝐸 (meV)
		Intra	Inter
𝐸^𝑧𝑎𝑓	Zigzag	AF	F	0.0
𝐸^𝑧𝑎𝑎		AF	AF	2.0
𝐸^𝑧𝑓𝑓		F	F	13.9
𝐸^𝑧𝑓𝑎		F	AF	20.8
𝐸^𝑖𝑎	Inline	AF	—	15.5
𝐸^𝑖𝑓𝑓		F	F	27.5
𝐸^𝑖𝑓𝑎		F	AF	32.5