Using first-principles calculations, we investigate structural and electronic properties of HgBa2Can-1CunO2n+2 cuprates for n=1,2,3,4, and pressure in the range from 0 to 15 GPa. All four compounds are compared to each other with respect to structural data, band structure, partial charges, and the dependence of these properties upon composition n and pressure is pointed out. Furthermore, the analysis of the partial charges allows, in particular, examination of charges within the CuO2 layers. Using this method, we focus on the creation of holes in these layers and their dependence on composition and pressure. Our results show that a direct correlation between the hole content and the superconducting transition temperature exists.
Physical Review B
- Pub Date:
- March 2004
- Electronic structure;
- Mechanical and acoustical properties elasticity and ultrasonic attenuation;
- Density functional theory local density approximation gradient and other corrections