Matches in SemOpenAlex for { <https://semopenalex.org/work/W14902083> ?p ?o ?g. }
Showing items 1 to 67 of
67
with 100 items per page.
- W14902083 abstract "The present thesis concerns method development and applications in the field of first principles electronic structure calculations.Augmented planewaves combine the simple planewaves with exact solutions of the Schrodinger equation for a spherical potential. This combination yields a very good set of basis functions for describing the electronic structure everywhere in a crystal potential. In the present work, developments of the original augmented planewave (APW) method are presented. It is shown that the exact APW eigenvalues can be found using information from the eigenvalues of the APW secular matrix. This provides a more efficient scheme to solve the APW eigenvalue problem, than the traditional evaluation of the secular determinant. Further, a new way of linearizing the APW method is presented and compared to the traditional linearized APW method (LAPW). Using a combination of the original APW basis functions and the so called local orbitals (lo), the APW+lo linearization is found to reproduce the results of the LAPW method, but already at a smaller basis set size. Another advantage of the new linearization is a faster convergence of forces, with respect to the basis set size, as compared to the LAPW method.The applications include studies of the non-collinear magnetic configuration in the fcc-based high-temperature phase of iron, γ-Fe. The system is found to be extremely sensitive to volume changes, as well as to a tetragonal distortion of the cubic unit cell. A continuum of degenerate spin spiral configurations, including the global energy minimum, are found for the undistorted crystal. The in-plane anisotropy of the ideal interface between a ferromagnetic layer of bcc Fe and the semiconducting ZnSe crystal is also investigated. In contrast to the four-fold symmetric arrangement of the atoms at the interface, the in-plane magnetic anisotropy displays a large uniaxiality. The calculated easy axes are in agreement with experiments for both Se and Zn terminated interfaces. In addition, calculations of the hyperfine parameters were performed for Li intercalated battery materials." @default.
- W14902083 created "2016-06-24" @default.
- W14902083 creator A5004376116 @default.
- W14902083 creator A5080250221 @default.
- W14902083 date "2002-01-01" @default.
- W14902083 modified "2023-09-24" @default.
- W14902083 title "Tetragonal distortions of spin spiral states in γ-Fe" @default.
- W14902083 hasPublicationYear "2002" @default.
- W14902083 type Work @default.
- W14902083 sameAs 14902083 @default.
- W14902083 citedByCount "0" @default.
- W14902083 crossrefType "journal-article" @default.
- W14902083 hasAuthorship W14902083A5004376116 @default.
- W14902083 hasAuthorship W14902083A5080250221 @default.
- W14902083 hasConcept C11210021 @default.
- W14902083 hasConcept C121332964 @default.
- W14902083 hasConcept C12426560 @default.
- W14902083 hasConcept C134306372 @default.
- W14902083 hasConcept C158622935 @default.
- W14902083 hasConcept C158693339 @default.
- W14902083 hasConcept C170751736 @default.
- W14902083 hasConcept C2524010 @default.
- W14902083 hasConcept C33923547 @default.
- W14902083 hasConcept C40308292 @default.
- W14902083 hasConcept C44280652 @default.
- W14902083 hasConcept C62520636 @default.
- W14902083 hasConcept C72319582 @default.
- W14902083 hasConceptScore W14902083C11210021 @default.
- W14902083 hasConceptScore W14902083C121332964 @default.
- W14902083 hasConceptScore W14902083C12426560 @default.
- W14902083 hasConceptScore W14902083C134306372 @default.
- W14902083 hasConceptScore W14902083C158622935 @default.
- W14902083 hasConceptScore W14902083C158693339 @default.
- W14902083 hasConceptScore W14902083C170751736 @default.
- W14902083 hasConceptScore W14902083C2524010 @default.
- W14902083 hasConceptScore W14902083C33923547 @default.
- W14902083 hasConceptScore W14902083C40308292 @default.
- W14902083 hasConceptScore W14902083C44280652 @default.
- W14902083 hasConceptScore W14902083C62520636 @default.
- W14902083 hasConceptScore W14902083C72319582 @default.
- W14902083 hasLocation W149020831 @default.
- W14902083 hasOpenAccess W14902083 @default.
- W14902083 hasPrimaryLocation W149020831 @default.
- W14902083 hasRelatedWork W1044965795 @default.
- W14902083 hasRelatedWork W1509560934 @default.
- W14902083 hasRelatedWork W1642286843 @default.
- W14902083 hasRelatedWork W1666832905 @default.
- W14902083 hasRelatedWork W1975730861 @default.
- W14902083 hasRelatedWork W1980017334 @default.
- W14902083 hasRelatedWork W1988447199 @default.
- W14902083 hasRelatedWork W2009207398 @default.
- W14902083 hasRelatedWork W2041457304 @default.
- W14902083 hasRelatedWork W2046962260 @default.
- W14902083 hasRelatedWork W2059798660 @default.
- W14902083 hasRelatedWork W2071056016 @default.
- W14902083 hasRelatedWork W2075047482 @default.
- W14902083 hasRelatedWork W2075966481 @default.
- W14902083 hasRelatedWork W2084250351 @default.
- W14902083 hasRelatedWork W2091282773 @default.
- W14902083 hasRelatedWork W2146277025 @default.
- W14902083 hasRelatedWork W3101102509 @default.
- W14902083 hasRelatedWork W2103148119 @default.
- W14902083 hasRelatedWork W2593746837 @default.
- W14902083 isParatext "false" @default.
- W14902083 isRetracted "false" @default.
- W14902083 magId "14902083" @default.
- W14902083 workType "article" @default.