The significance of local density band structure results for high Tc compounds is critically discussed. It is pointed out that straightforward application of this method can be misleading because of the correlated nature of these materials. However, with LDA numbers can be derived for the parameters appearing in the models in which correlation is treated ezplicitely. In this way we arrive at the conclusion that despite a large U the high Tc materials hould be viewed as itinerant materials. Turning to ground state properties, we show that the LDA /ails to describe the antiferromagnetism o/La2Cu04 and it is pointed out that this may be cured by the inclusion of self interaction corrections. Finally, using a proposed ozygen defect structure fo...
One important clue to understanding the origin of superconductivity in the hightemperature cuprate ...
In this chapter we give a selective review of our work on the role of electron correlation in the th...
Author Institution: Division of Chemistry and Chemical Engineering, California Institute of Technolo...
We discuss the limitations of the local density approximation for high-temperature superconductors a...
State-of-the-art electronic-structure calculations based on the local-density approximation (LDA) to...
In materials with open 3$d$ and 4$f$ shells the valence electrons are relatively localized around th...
State-of-the-art electronic-structure calculations based on the local-density approximation (LDA) to...
Using the structural data of the La2CuO4 compound both in the distorted low-temperature tetragonal p...
First principle band calculations based on local versions of density functional theory (DFT), togeth...
Predictions of local density functional (LDF) calculations of the electronic structure and transport...
The application of the density-functional theory in the local approximation to magnetic materials is...
Results from different sets of band calculations for undoped and doped HgBa2CuO4 show that small cha...
We study a 5-band Hubbard model for the CuO2 planes in cuprate super-conductors using Hartree-Fock m...
The authors study a 5-band Hubbard model for the $CuO_2$ planes in cuprate superconductors using Har...
In this chapter we give a selective review of our work on the role of electron correlation in the th...
One important clue to understanding the origin of superconductivity in the hightemperature cuprate ...
In this chapter we give a selective review of our work on the role of electron correlation in the th...
Author Institution: Division of Chemistry and Chemical Engineering, California Institute of Technolo...
We discuss the limitations of the local density approximation for high-temperature superconductors a...
State-of-the-art electronic-structure calculations based on the local-density approximation (LDA) to...
In materials with open 3$d$ and 4$f$ shells the valence electrons are relatively localized around th...
State-of-the-art electronic-structure calculations based on the local-density approximation (LDA) to...
Using the structural data of the La2CuO4 compound both in the distorted low-temperature tetragonal p...
First principle band calculations based on local versions of density functional theory (DFT), togeth...
Predictions of local density functional (LDF) calculations of the electronic structure and transport...
The application of the density-functional theory in the local approximation to magnetic materials is...
Results from different sets of band calculations for undoped and doped HgBa2CuO4 show that small cha...
We study a 5-band Hubbard model for the CuO2 planes in cuprate super-conductors using Hartree-Fock m...
The authors study a 5-band Hubbard model for the $CuO_2$ planes in cuprate superconductors using Har...
In this chapter we give a selective review of our work on the role of electron correlation in the th...
One important clue to understanding the origin of superconductivity in the hightemperature cuprate ...
In this chapter we give a selective review of our work on the role of electron correlation in the th...
Author Institution: Division of Chemistry and Chemical Engineering, California Institute of Technolo...