651 citations
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7 papers · 1 filter
Molecular dynamics investigations on a quantum system in a thermostat
J. Schnack
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum…
Onset of magnetism in B2 transition metals aluminides
N. I. Kulikov, A. V. Postnikov, G. Borstel +1
Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichio…
First-principles and semiempirical calculations for F centers in KNbO3
R. I. Eglitis, N. E. Christensen, E. A. Kotomin +2
The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential over…
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…
Semiempirical Hartree-Fock calculations for pure and Li-doped KTaO3
R. I. Eglitis, A. V. Postnikov, G. Borstel
In extension of our previous study of KNbO_3 by the semiempirical Hartree-Fock method we present parameterization and total-energy results for non-ferroelectric KTaO_3 as a pure cr…