{"id":2645,"date":"2011-11-10T13:43:00","date_gmt":"2011-11-10T12:43:00","guid":{"rendered":"https:\/\/forschungsnetzwerk-chim.de\/?post_type=publikationen&#038;p=2645"},"modified":"2024-01-26T12:02:47","modified_gmt":"2024-01-26T11:02:47","slug":"band-structure-and-optical-properties-of-hexagonal-in-rich-inxal1%e2%88%92xn-alloys","status":"publish","type":"publikationen","link":"https:\/\/forschungsnetzwerk-chim.de\/en\/publications\/band-structure-and-optical-properties-of-hexagonal-in-rich-inxal1%e2%88%92xn-alloys\/","title":{"rendered":"Band structure and optical properties of hexagonal In-rich InxAl1\u2212xN alloys"},"content":{"rendered":"\n<p>Full potential linear augmented plane wave calculations have been performed to study the electronic and optical properties of In-rich In<sub><em>x<\/em><\/sub>Al<sub>1\u2212<em>x<\/em><\/sub>N alloys in the hexagonal wurtzite structure. Compositions of\u00a0<em>x<\/em>\u00a0=\u00a00.9375, 0.8125 and 0.6875 are considered which follow from replacing one, three and five In atoms by Al in the 32-atom supercell. The new form of exchange correlation, i.e.\u00a0Engel\u2013Vosko&#8217;s generalized gradient approximation within density functional theory, is employed. The calculations yield the band structure and total density of states as well as the imaginary part \u03b5<sub>2<\/sub>(\u03c9) of the ordinary and extraordinary dielectric function. The calculated dependence of the bandgap on the composition is in good agreement with recent experimental studies. A reversal of the valence band ordering is found between\u00a0<em>x<\/em>\u00a0=\u00a00.8125 and 0.6875. The absorption features in the high-energy range of \u03b5<sub>2<\/sub>(\u03c9) are related to critical points of the band structure. The transition energies for these van Hove singularities are determined and their bowing parameters are discussed.<\/p>\n","protected":false},"excerpt":{"rendered":"<p><b>Publication:<\/b> 2011<\/p>\n","protected":false},"featured_media":0,"template":"","meta":{"_acf_changed":false},"beteiligte":[],"class_list":["post-2645","publikationen","type-publikationen","status-publish","hentry","publikationen_category-physical-chemistry"],"acf":[],"_links":{"self":[{"href":"https:\/\/forschungsnetzwerk-chim.de\/en\/wp-json\/wp\/v2\/publikationen\/2645","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/forschungsnetzwerk-chim.de\/en\/wp-json\/wp\/v2\/publikationen"}],"about":[{"href":"https:\/\/forschungsnetzwerk-chim.de\/en\/wp-json\/wp\/v2\/types\/publikationen"}],"wp:attachment":[{"href":"https:\/\/forschungsnetzwerk-chim.de\/en\/wp-json\/wp\/v2\/media?parent=2645"}],"wp:term":[{"taxonomy":"beteiligte","embeddable":true,"href":"https:\/\/forschungsnetzwerk-chim.de\/en\/wp-json\/wp\/v2\/beteiligte?post=2645"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}