Zobrazeno 1 - 10
of 632
pro vyhledávání: '"Borstel, G."'
Publikováno v:
phys. stat. sol. (b) 216, 1023 (1999)
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 results of an electronic-structure calculation, the electronic (one-particl
Externí odkaz:
http://arxiv.org/abs/cond-mat/9908294
Publikováno v:
Phys. Rev. B 60(1), p.1-5 (1999)
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 formalism are combined for the study of the hole polarons (a hole trapped
Externí odkaz:
http://arxiv.org/abs/cond-mat/9903366
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 linearized augmented plane wave method. The equilibrium volume, c/a ratio and
Externí odkaz:
http://arxiv.org/abs/cond-mat/9902274
Autor:
Eglitis, R. I., Kotomin, E. A., Postnikov, A. V., Christensen, N. E., Korotin, M. A., Borstel, G.
An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound to cation vacancy - in partly covalent perovskite KNbO3. We predict t
Externí odkaz:
http://arxiv.org/abs/cond-mat/9812078
Publikováno v:
AIP Conference Proceedings 436 (1998) 207
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are
Externí odkaz:
http://arxiv.org/abs/cond-mat/9803235
Autor:
Postnikov, A. V., Borstel, G.
Publikováno v:
AIP Conference Proceedings 436 (1998) 217
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 method by Methfessel and van Schilfgaarde, we perform a comparative stud
Externí odkaz:
http://arxiv.org/abs/cond-mat/9803226
Publikováno v:
Phys. Rev. B 59 (1999) 6824
Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4
Externí odkaz:
http://arxiv.org/abs/cond-mat/9712321
Publikováno v:
Phys. Rev. B 56 (1997) 8599
The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the study
Externí odkaz:
http://arxiv.org/abs/cond-mat/9707142
Publikováno v:
Ferroelectrics 206-207 (1998) 69
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 compensation are discussed. Calculations are done in the local densit
Externí odkaz:
http://arxiv.org/abs/cond-mat/9705130
Autor:
Postnikov, A. V., Borstel, G.
Publikováno v:
Ferroelectrics 194 (1997) 69-81
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 displacements in KNbO3, as depending on the choice of basis and expan
Externí odkaz:
http://arxiv.org/abs/cond-mat/9705123