An alternative way of linearizing the augmented-plane-wave method
2000 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 114, no 1, 15-20 p.Article in journal (Refereed) Published
A new basis set for a full potential treatment of crystal electronic structures is presented and compared to that of the well-known linearized augmented plane-wave (LAPW) method. The basis set consists of energy-independent augmented plane-wave functions combined with local orbitals. Each basis function is continuous over the whole unit cell but it may have a discontinuous slope at the muffin-tin boundaries, i.e. at the surfaces of atomic centered, non-overlapping spheres. This alternative way to linearize the augmented plane-wave method is shown to reproduce the accurate results of the LAPW method, but using a smaller basis set size. The reduction in number of basis functions is most significant for open structures.
Place, publisher, year, edition, pages
2000. Vol. 114, no 1, 15-20 p.
surfaces and interfaces, electronic band structure, molecules, core
IdentifiersURN: urn:nbn:se:uu:diva-89764DOI: 10.1016/S0038-1098(99)00577-3OAI: oai:DiVA.org:uu-89764DiVA: diva2:161500