Configurations, energies, and thermodynamics of the neutral MgH complex in GaN
Atomic configurations corresponding to local-energy minima for the neutral MgH complex in wurtzite GaN are identified using density-functional theory and the generalized-gradient approximation for exchange and correlation. MgH binding energies, H local-mode vibration frequencies, and configurational...
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Veröffentlicht in: | Journal of applied physics 2003-10, Vol.94 (8), p.4918-4922 |
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description | Atomic configurations corresponding to local-energy minima for the neutral MgH complex in wurtzite GaN are identified using density-functional theory and the generalized-gradient approximation for exchange and correlation. MgH binding energies, H local-mode vibration frequencies, and configurational degeneracies for the six lowest-energy configurations are used, along with corresponding results for isolated H+, to compute equilibrium H state populations in Mg-doped GaN as a function of temperature. For a Mg concentration of 1×1019/cm3 and a H/Mg concentration ratio of 0.99, MgH is found to be the majority H species at room temperature with isolated H+ becoming the majority species at T≈550 °C. Among the MgH states, one is found to dominate at all temperatures. The dominant configuration consists of H at an antibonding site of a N neighbor of the substitutional Mg, with the Mg–N and N–H bonds nearly aligned and the N–H bond oriented at an angle of ∼109° with the c axis. The H stretch-mode frequency of the dominant state is consistent with the peak observed in Fourier-transform infrared reflection spectra from Mg-doped GaN samples. |
doi_str_mv | 10.1063/1.1610232 |
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F. ; Myers, S. M.</creator><creatorcontrib>Wright, A. F. ; Myers, S. M. ; Sandia National Laboratories</creatorcontrib><description>Atomic configurations corresponding to local-energy minima for the neutral MgH complex in wurtzite GaN are identified using density-functional theory and the generalized-gradient approximation for exchange and correlation. MgH binding energies, H local-mode vibration frequencies, and configurational degeneracies for the six lowest-energy configurations are used, along with corresponding results for isolated H+, to compute equilibrium H state populations in Mg-doped GaN as a function of temperature. For a Mg concentration of 1×1019/cm3 and a H/Mg concentration ratio of 0.99, MgH is found to be the majority H species at room temperature with isolated H+ becoming the majority species at T≈550 °C. Among the MgH states, one is found to dominate at all temperatures. The dominant configuration consists of H at an antibonding site of a N neighbor of the substitutional Mg, with the Mg–N and N–H bonds nearly aligned and the N–H bond oriented at an angle of ∼109° with the c axis. The H stretch-mode frequency of the dominant state is consistent with the peak observed in Fourier-transform infrared reflection spectra from Mg-doped GaN samples.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.1610232</identifier><language>eng</language><publisher>United States</publisher><subject>APPROXIMATIONS ; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ; CONCENTRATION RATIO ; CONFIGURATION ; REFLECTION ; SPECTRA ; THERMODYNAMICS</subject><ispartof>Journal of applied physics, 2003-10, Vol.94 (8), p.4918-4922</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-ce72b4b2c446544a627445321b61dfc6723a9e78f0944711e32ddd06e22a91de3</citedby><cites>FETCH-LOGICAL-c319t-ce72b4b2c446544a627445321b61dfc6723a9e78f0944711e32ddd06e22a91de3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27923,27924</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/993928$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Wright, A. F.</creatorcontrib><creatorcontrib>Myers, S. M.</creatorcontrib><creatorcontrib>Sandia National Laboratories</creatorcontrib><title>Configurations, energies, and thermodynamics of the neutral MgH complex in GaN</title><title>Journal of applied physics</title><description>Atomic configurations corresponding to local-energy minima for the neutral MgH complex in wurtzite GaN are identified using density-functional theory and the generalized-gradient approximation for exchange and correlation. MgH binding energies, H local-mode vibration frequencies, and configurational degeneracies for the six lowest-energy configurations are used, along with corresponding results for isolated H+, to compute equilibrium H state populations in Mg-doped GaN as a function of temperature. For a Mg concentration of 1×1019/cm3 and a H/Mg concentration ratio of 0.99, MgH is found to be the majority H species at room temperature with isolated H+ becoming the majority species at T≈550 °C. Among the MgH states, one is found to dominate at all temperatures. The dominant configuration consists of H at an antibonding site of a N neighbor of the substitutional Mg, with the Mg–N and N–H bonds nearly aligned and the N–H bond oriented at an angle of ∼109° with the c axis. The H stretch-mode frequency of the dominant state is consistent with the peak observed in Fourier-transform infrared reflection spectra from Mg-doped GaN samples.</description><subject>APPROXIMATIONS</subject><subject>CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS</subject><subject>CONCENTRATION RATIO</subject><subject>CONFIGURATION</subject><subject>REFLECTION</subject><subject>SPECTRA</subject><subject>THERMODYNAMICS</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><recordid>eNotkMFKAzEURYMoWKsL_yAuBafmJZlkspSirVDrRtdDmrxpI52kJFOwf2-lXd3L5XAXh5B7YBNgSjzDBBQwLvgFGQFrTKXrml2SEWMcqsZoc01uSvlhDKARZkSW0xS7sN5nO4QUyxPFiHkd8Nhs9HTYYO6TP0TbB1do6v4XGnE_ZLulH-s5danfbfGXhkhndnlLrjq7LXh3zjH5fnv9ms6rxefsffqyqJwAM1QONV_JFXdSqlpKq7iWshYcVgp855TmwhrUTceMlBoABffeM4WcWwMexZg8nH5TGUJbXBjQbVyKEd3QGiMMb47M44lxOZWSsWt3OfQ2H1pg7b-sFtqzLPEHlx5abw</recordid><startdate>20031015</startdate><enddate>20031015</enddate><creator>Wright, A. F.</creator><creator>Myers, S. M.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20031015</creationdate><title>Configurations, energies, and thermodynamics of the neutral MgH complex in GaN</title><author>Wright, A. F. ; Myers, S. M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-ce72b4b2c446544a627445321b61dfc6723a9e78f0944711e32ddd06e22a91de3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2003</creationdate><topic>APPROXIMATIONS</topic><topic>CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS</topic><topic>CONCENTRATION RATIO</topic><topic>CONFIGURATION</topic><topic>REFLECTION</topic><topic>SPECTRA</topic><topic>THERMODYNAMICS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wright, A. F.</creatorcontrib><creatorcontrib>Myers, S. M.</creatorcontrib><creatorcontrib>Sandia National Laboratories</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wright, A. F.</au><au>Myers, S. M.</au><aucorp>Sandia National Laboratories</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Configurations, energies, and thermodynamics of the neutral MgH complex in GaN</atitle><jtitle>Journal of applied physics</jtitle><date>2003-10-15</date><risdate>2003</risdate><volume>94</volume><issue>8</issue><spage>4918</spage><epage>4922</epage><pages>4918-4922</pages><issn>0021-8979</issn><eissn>1089-7550</eissn><abstract>Atomic configurations corresponding to local-energy minima for the neutral MgH complex in wurtzite GaN are identified using density-functional theory and the generalized-gradient approximation for exchange and correlation. MgH binding energies, H local-mode vibration frequencies, and configurational degeneracies for the six lowest-energy configurations are used, along with corresponding results for isolated H+, to compute equilibrium H state populations in Mg-doped GaN as a function of temperature. For a Mg concentration of 1×1019/cm3 and a H/Mg concentration ratio of 0.99, MgH is found to be the majority H species at room temperature with isolated H+ becoming the majority species at T≈550 °C. Among the MgH states, one is found to dominate at all temperatures. The dominant configuration consists of H at an antibonding site of a N neighbor of the substitutional Mg, with the Mg–N and N–H bonds nearly aligned and the N–H bond oriented at an angle of ∼109° with the c axis. The H stretch-mode frequency of the dominant state is consistent with the peak observed in Fourier-transform infrared reflection spectra from Mg-doped GaN samples.</abstract><cop>United States</cop><doi>10.1063/1.1610232</doi><tpages>5</tpages></addata></record> |
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subjects | APPROXIMATIONS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS CONCENTRATION RATIO CONFIGURATION REFLECTION SPECTRA THERMODYNAMICS |
title | Configurations, energies, and thermodynamics of the neutral MgH complex in GaN |
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