{"id":{"repo_id":"umkc","oai_identifier":"oai:mospace.umsystem.edu:10355/10780"},"canonical_url":"https://search.dev.ndltd.org/etd/umkc/oai:mospace.umsystem.edu:10355/10780","repository":{"repo_id":"umkc","name":"University of Missouri - Kansas City","base_url":"https://mospace.umsystem.edu/oai/request"},"display":{"title":"Electronic structure and optical properties of layered ternary transition-metal carbides and nitrides","abstract":"The electronic structure and optical properties of Ti3AC2 (A=Al, Si, Ge), Ti2AC (A=Al, Ga, In; Si, Ge, Sn; P, As; S), Ti2AlN, M2AlC (M=V, Nb, Cr) and Tan+1AlCn (n=1~4) have been studied using first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method. These layered ternary transition-metal carbides and nitrides are also commonly referred to as \"MAX phases\". Trends were observed for the calculated density of states (DOS) at Fermi-level, with respect to elemental variations and number of M and X layers. A local minimum of DOS(Ef) was found for Ti3AlC2, Ti2InC and Cr2AlC, predicting relatively high intrinsic structural stability. While a local maximum or an incline was discovered for Ti3GeC2, Ti2GeC, Ti2SnC, Ti2PC, Nb2AlC, Ta2AlC, Ta4AlC3 and Ta5AlC4, indicating their lower intrinsic structural stability. Inter-band optical conductivities showed anisotropy, but not considerable. The reflectance and colors of the MAX phase compounds were also obtained.","abstract_html":"The electronic structure and optical properties of Ti3AC2 (A=Al, Si, Ge), Ti2AC (A=Al, Ga, In; Si, Ge, Sn; P, As; S), Ti2AlN, M2AlC (M=V, Nb, Cr) and Tan+1AlCn (n=1~4) have been studied using first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method. These layered ternary transition-metal carbides and nitrides are also commonly referred to as "MAX phases". Trends were observed for the calculated density of states (DOS) at Fermi-level, with respect to elemental variations and number of M and X layers. A local minimum of DOS(Ef) was found for Ti3AlC2, Ti2InC and Cr2AlC, predicting relatively high intrinsic structural stability. While a local maximum or an incline was discovered for Ti3GeC2, Ti2GeC, Ti2SnC, Ti2PC, Nb2AlC, Ta2AlC, Ta4AlC3 and Ta5AlC4, indicating their lower intrinsic structural stability. Inter-band optical conductivities showed anisotropy, but not considerable. The reflectance and colors of the MAX phase compounds were also obtained.","abstract_has_math":false,"creators":["Mo, Yuxiang, 1986-"],"institution":"University of Missouri--Kansas City","degree_name":"M.S.","degree_level":"Masters","degree_discipline":"Physics (UMKC)","degree_department":null,"school":null,"contributors":[],"advisors":["Ching, Wai-Yim"],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"5/20/2011","date_published":"5/20/2011","updated_at":"2026-07-24T05:17:10Z","subjects":[],"languages":["en_US"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/10355/10780","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Ching, Wai-Yim"]},{"key":"dc:creator","label":"Author","values":["Mo, Yuxiang, 1986-"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2011-05-20T17:30:59Z","2025-12-19T13:48:32Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2011-05-20T17:30:59Z","2025-12-19T13:48:32Z"]},{"key":"dc:date.issued","label":"Date","values":["5/20/2011"]},{"key":"dc:publisher","label":"Institution","values":["University of Missouri--Kansas City"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics (UMKC)"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Missouri--Kansas City"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en_US"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://hdl.handle.net/10355/10780"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Title from PDF of title page, viewed on May 20, 2011","Vita","Includes bibliographical references (p. 44-48)","Thesis (M.S.)--Dept of Physics. University of Missouri--Kansas City, 2011"]},{"key":"dc:description.abstract","label":"Abstract","values":["The electronic structure and optical properties of Ti3AC2 (A=Al, Si, Ge), Ti2AC (A=Al, Ga, In; Si, Ge, Sn; P, As; S), Ti2AlN, M2AlC (M=V, Nb, Cr) and Tan+1AlCn (n=1~4) have been studied using first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method. These layered ternary transition-metal carbides and nitrides are also commonly referred to as \"MAX phases\". Trends were observed for the calculated density of states (DOS) at Fermi-level, with respect to elemental variations and number of M and X layers. A local minimum of DOS(Ef) was found for Ti3AlC2, Ti2InC and Cr2AlC, predicting relatively high intrinsic structural stability. While a local maximum or an incline was discovered for Ti3GeC2, Ti2GeC, Ti2SnC, Ti2PC, Nb2AlC, Ta2AlC, Ta4AlC3 and Ta5AlC4, indicating their lower intrinsic structural stability. Inter-band optical conductivities showed anisotropy, but not considerable. The reflectance and colors of the MAX phase compounds were also obtained."]},{"key":"dc:title","label":"Title","values":["Electronic structure and optical properties of layered ternary transition-metal carbides and nitrides"]}]}],"canonical_facts":{"dc:contributor.advisor":["Ching, Wai-Yim"],"dc:creator":["Mo, Yuxiang, 1986-"],"dc:date.accessioned":["2011-05-20T17:30:59Z","2025-12-19T13:48:32Z"],"dc:date.available":["2011-05-20T17:30:59Z","2025-12-19T13:48:32Z"],"dc:date.issued":["5/20/2011"],"dc:description":["Title from PDF of title page, viewed on May 20, 2011","Vita","Includes bibliographical references (p. 44-48)","Thesis (M.S.)--Dept of Physics. University of Missouri--Kansas City, 2011"],"dc:description.abstract":["The electronic structure and optical properties of Ti3AC2 (A=Al, Si, Ge), Ti2AC (A=Al, Ga, In; Si, Ge, Sn; P, As; S), Ti2AlN, M2AlC (M=V, Nb, Cr) and Tan+1AlCn (n=1~4) have been studied using first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method. These layered ternary transition-metal carbides and nitrides are also commonly referred to as \"MAX phases\". Trends were observed for the calculated density of states (DOS) at Fermi-level, with respect to elemental variations and number of M and X layers. A local minimum of DOS(Ef) was found for Ti3AlC2, Ti2InC and Cr2AlC, predicting relatively high intrinsic structural stability. While a local maximum or an incline was discovered for Ti3GeC2, Ti2GeC, Ti2SnC, Ti2PC, Nb2AlC, Ta2AlC, Ta4AlC3 and Ta5AlC4, indicating their lower intrinsic structural stability. Inter-band optical conductivities showed anisotropy, but not considerable. The reflectance and colors of the MAX phase compounds were also obtained."],"dc:identifier.uri":["https://hdl.handle.net/10355/10780"],"dc:language.iso":["en_US"],"dc:publisher":["University of Missouri--Kansas City"],"dc:title":["Electronic structure and optical properties of layered ternary transition-metal carbides and nitrides"],"dc:type":["Thesis"],"thesis:degree_discipline":["Physics (UMKC)"],"thesis:degree_level":["Masters"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Missouri--Kansas City"]},"updated_at":"2026-07-24T05:17:10Z"}