33 citations · 71 across the 6 of their papers we have counts for
6 papers
Ab initio calculations of the electronic structure of cuprates using large scale cluster techniques
S. Renold, C. Bersier, E. P. Stoll +1
The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-…
First principles study of local electronic and magnetic properties in pure and electron-doped NdCuO
C. Bersier, S. Renold, E. P. Stoll +1
The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with differen…
Charge and spin density distributions around Zn impurities in cuprates
C. Bersier, S. Renold, E. P. Stoll +1
The effect of zinc substitution on the local electronic structure of several cuprates is investigated using first-principles cluster calculations. Clusters comprising 5, 9, and 13…
Electric field gradients from first-principles and point-ion calculations
E. P. Stoll, P. F. Meier, T. A. Claxton
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadr…
First-Principles Calculation of Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7
S. Renold, S. Plibersek, E. P. Stoll +2
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been i…
First-Principles Calculations of Hyperfine Interactions in La_2CuO_4
P. Husser, H. U. Suter, E. P. Stoll +1
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a backgrou…