114 citations · 223 across the 8 of their papers we have counts for
8 papers
Relativistic photoemission theory for general nonlocal potentials
C. Meyer, M. Potthoff, W. Nolting +2
An improved formulation of the one-step model of photoemission from crystal surfaces is proposed which overcomes different limitations of the original theory. Considering the resul…
First-principles and semi-empirical calculations for bound hole polarons in KNbO3
E. A. Kotomin, R. I. Eglitis, A. V. Postnikov +2
The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock form…
Structure Optimization and Frozen Phonons in LiNbO3
A. V. Postnikov, V. Caciuc, G. Borstel
The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential lineariz…
LAPW vs. LMTO full-potential simulations and anharmonic dynamics of KNbO3
A. V. Postnikov, G. Borstel
With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed implementation of the FP-LMTO me…
First-principles calculations for Fe impurities in KNbO3
A. V. Postnikov, A. I. Poteryaev, G. Borstel
Nb-substituting Fe impurity in KNbO3 is studied in first-principles supercell calculations by the linear muffin-tin orbital method. Possible ways to account for the impurity charge…
Refined Geometry and Frozen Phonons in KNbO3
A. V. Postnikov, G. Borstel
In order to arrive at ultimately accurate results available with the LMTO method in the local density approximation, the stability of full-potential LMTO predictions for off-center…