First-principles LDA + U calculations and luminescence study of YNbO sub(4)
Yttrium niobate (YNbO sub(4)) phosphor is studied experimentally and through first-principles calculations, in which the structural and electronic properties of YNbO sub(4) are investigated using the local-density approximation LDA+U method. The absorption and luminescence experiments that were cond...
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| Veröffentlicht in: | Physica scripta 2014-09, Vol.89 (9), p.1-7 |
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| creator | Lim, Thong Leng Nazarov, Mihail Yoon, Tiem Leong Low, Lay Chen Fauzi, M N Ahmad |
| description | Yttrium niobate (YNbO sub(4)) phosphor is studied experimentally and through first-principles calculations, in which the structural and electronic properties of YNbO sub(4) are investigated using the local-density approximation LDA+U method. The absorption and luminescence experiments that were conducted on the host lattice show the band gap to be [asymptotically =] 4.1 eV. The LDA+U calculations allow us to obtain a band gap of 4.28 eV. The density of states obtained from the calculation shows that O 2p states contribute to the valence band. The lower conduction band is mainly composed of Nb 4d states, while the upper conduction bands involve contribution mainly from Y 4d states. The partial DOS of each atom in the niobate system is then compared to the ultraviolet (UV) and vacuum ultraviolet (VUV) spectra from A photoluminescence excitation (PLE) experiment to explain the nature of the bands observed. |
| doi_str_mv | 10.1088/0031-8949/89/9/095102 |
| format | Article |
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The absorption and luminescence experiments that were conducted on the host lattice show the band gap to be [asymptotically =] 4.1 eV. The LDA+U calculations allow us to obtain a band gap of 4.28 eV. The density of states obtained from the calculation shows that O 2p states contribute to the valence band. The lower conduction band is mainly composed of Nb 4d states, while the upper conduction bands involve contribution mainly from Y 4d states. The partial DOS of each atom in the niobate system is then compared to the ultraviolet (UV) and vacuum ultraviolet (VUV) spectra from A photoluminescence excitation (PLE) experiment to explain the nature of the bands observed.</description><identifier>ISSN: 0031-8949</identifier><identifier>EISSN: 1402-4896</identifier><identifier>DOI: 10.1088/0031-8949/89/9/095102</identifier><language>eng</language><subject>Asymptotic properties ; Conduction band ; Density of states ; Luminescence ; Mathematical analysis ; Niobates ; Ultraviolet ; Yttrium</subject><ispartof>Physica scripta, 2014-09, Vol.89 (9), p.1-7</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids></links><search><creatorcontrib>Lim, Thong Leng</creatorcontrib><creatorcontrib>Nazarov, Mihail</creatorcontrib><creatorcontrib>Yoon, Tiem Leong</creatorcontrib><creatorcontrib>Low, Lay Chen</creatorcontrib><creatorcontrib>Fauzi, M N Ahmad</creatorcontrib><title>First-principles LDA + U calculations and luminescence study of YNbO sub(4)</title><title>Physica scripta</title><description>Yttrium niobate (YNbO sub(4)) phosphor is studied experimentally and through first-principles calculations, in which the structural and electronic properties of YNbO sub(4) are investigated using the local-density approximation LDA+U method. The absorption and luminescence experiments that were conducted on the host lattice show the band gap to be [asymptotically =] 4.1 eV. The LDA+U calculations allow us to obtain a band gap of 4.28 eV. The density of states obtained from the calculation shows that O 2p states contribute to the valence band. The lower conduction band is mainly composed of Nb 4d states, while the upper conduction bands involve contribution mainly from Y 4d states. The partial DOS of each atom in the niobate system is then compared to the ultraviolet (UV) and vacuum ultraviolet (VUV) spectra from A photoluminescence excitation (PLE) experiment to explain the nature of the bands observed.</description><subject>Asymptotic properties</subject><subject>Conduction band</subject><subject>Density of states</subject><subject>Luminescence</subject><subject>Mathematical analysis</subject><subject>Niobates</subject><subject>Ultraviolet</subject><subject>Yttrium</subject><issn>0031-8949</issn><issn>1402-4896</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqVjD1vwjAUAK0KpIa2P6HSG0FVmmfHTe0R8SGkVrCUoRNyHEdyZRzgxQP_HgbUnemWu2PsleM7R6UKxJLnSktdKF3oAvUHR_HAMi5R5FLpasCyf-eRjYj-EEUlKp2xr6U_UZ8fTj5afwiO4Hs-hTfYgjXBpmB630UCExsIae-jI-uidUB9as7QtfC7rjdAqR7LyTMbtiaQe7nxiY2Xi5_Z6nrvjslRv9v7ax6Cia5LtOOfquJaCo7lHeoFUFRGyA</recordid><startdate>20140901</startdate><enddate>20140901</enddate><creator>Lim, Thong Leng</creator><creator>Nazarov, Mihail</creator><creator>Yoon, Tiem Leong</creator><creator>Low, Lay Chen</creator><creator>Fauzi, M N Ahmad</creator><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20140901</creationdate><title>First-principles LDA + U calculations and luminescence study of YNbO sub(4)</title><author>Lim, Thong Leng ; Nazarov, Mihail ; Yoon, Tiem Leong ; Low, Lay Chen ; Fauzi, M N Ahmad</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-proquest_miscellaneous_17861942103</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Asymptotic properties</topic><topic>Conduction band</topic><topic>Density of states</topic><topic>Luminescence</topic><topic>Mathematical analysis</topic><topic>Niobates</topic><topic>Ultraviolet</topic><topic>Yttrium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lim, Thong Leng</creatorcontrib><creatorcontrib>Nazarov, Mihail</creatorcontrib><creatorcontrib>Yoon, Tiem Leong</creatorcontrib><creatorcontrib>Low, Lay Chen</creatorcontrib><creatorcontrib>Fauzi, M N Ahmad</creatorcontrib><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physica scripta</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lim, Thong Leng</au><au>Nazarov, Mihail</au><au>Yoon, Tiem Leong</au><au>Low, Lay Chen</au><au>Fauzi, M N Ahmad</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles LDA + U calculations and luminescence study of YNbO sub(4)</atitle><jtitle>Physica scripta</jtitle><date>2014-09-01</date><risdate>2014</risdate><volume>89</volume><issue>9</issue><spage>1</spage><epage>7</epage><pages>1-7</pages><issn>0031-8949</issn><eissn>1402-4896</eissn><abstract>Yttrium niobate (YNbO sub(4)) phosphor is studied experimentally and through first-principles calculations, in which the structural and electronic properties of YNbO sub(4) are investigated using the local-density approximation LDA+U method. The absorption and luminescence experiments that were conducted on the host lattice show the band gap to be [asymptotically =] 4.1 eV. The LDA+U calculations allow us to obtain a band gap of 4.28 eV. The density of states obtained from the calculation shows that O 2p states contribute to the valence band. The lower conduction band is mainly composed of Nb 4d states, while the upper conduction bands involve contribution mainly from Y 4d states. The partial DOS of each atom in the niobate system is then compared to the ultraviolet (UV) and vacuum ultraviolet (VUV) spectra from A photoluminescence excitation (PLE) experiment to explain the nature of the bands observed.</abstract><doi>10.1088/0031-8949/89/9/095102</doi></addata></record> |
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| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link |
| subjects | Asymptotic properties Conduction band Density of states Luminescence Mathematical analysis Niobates Ultraviolet Yttrium |
| title | First-principles LDA + U calculations and luminescence study of YNbO sub(4) |
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