Density functional theory total energies and equilibrium volumes of La<sub>2</sub>CuO<sub>4</sub> and La<sub>1.5</sub>Sr<sub>0.5</sub>CuO<sub>4</sub>
G M Stocks; W M Temmerman; Z Szotek; P A Sterne; G M Stocks; Oak Ridge Nat. Lab., TN, USA; W M Temmerman; Oak Ridge Nat. Lab., TN, USA; Z Szotek; Oak Ridge Nat. Lab., TN, USA; P A Sterne; Oak Ridge Nat. Lab., TN, USA
Журнал:
Superconductor Science and Technology
Дата:
1988-06-01
Аннотация:
The authors have calculated the total energy and equilibrium volumes of La<sub>2</sub>CuO<sub>4</sub> and La<sub>1.5</sub>Sr<sub>0.5</sub>CuO<sub>4</sub> using the local density approximation to density functional theory (DFT). The calculations were performed using the ASA LMTO method under the constraint of a fixed c/a ratio. The calculated equilibrium volumes are in good agreement with experiment indicating that DFT provides a useful starting point for a discussion of the energetics of this class of superconductor. In the strontium compound they find local charge redistributions that result in holes in the p band of the out-of-plane oxygen atoms. These local charge rearrangements invalidate the use of the rigid band and virtual crystal models for describing alloying.
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