First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties
A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li 2 NH compound. The exchange-correlat...
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| Veröffentlicht in: | Journal of the Korean Physical Society 2019-06, Vol.74 (12), p.1140-1145 |
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| container_title | Journal of the Korean Physical Society |
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| creator | Makhdoom, Madiha Jamil, Muhammad Imran Azam, Sikander Irfan, Muhammad Abbas, Zeesham Gul, Banat Khan, Saleem Ayaz Wang, Xiaotian |
| description | A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li
2
NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for calculating structural and optoelectronic properties. The expression for the formation is used to identify the stability, which is further confirmed by calculating the structural properties of Li
2
NH. The calculations of the band structure show that a direct band gap is present between the occupied Li and N orbitals. A deep analysis of the optical properties was performed under incident photon radiation at energies up to 14 eV. Our calculated refractive index
n
(0) and the static part of the dielectric constant
ε
2
(0) are analogous to the experimental and other reported theoretical value. |
| doi_str_mv | 10.3938/jkps.74.1140 |
| format | Article |
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2
NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for calculating structural and optoelectronic properties. The expression for the formation is used to identify the stability, which is further confirmed by calculating the structural properties of Li
2
NH. The calculations of the band structure show that a direct band gap is present between the occupied Li and N orbitals. A deep analysis of the optical properties was performed under incident photon radiation at energies up to 14 eV. Our calculated refractive index
n
(0) and the static part of the dielectric constant
ε
2
(0) are analogous to the experimental and other reported theoretical value.</description><identifier>ISSN: 0374-4884</identifier><identifier>EISSN: 1976-8524</identifier><identifier>DOI: 10.3938/jkps.74.1140</identifier><language>eng</language><publisher>Seoul: The Korean Physical Society</publisher><subject>Carrier density ; Density functional theory ; Electronic structure ; First principles ; Hydrogen storage materials ; Mathematical analysis ; Mathematical and Computational Physics ; Optical properties ; Optoelectronics ; Particle and Nuclear Physics ; Physics ; Physics and Astronomy ; Reagents ; Reducing agents ; Refractivity ; Theoretical</subject><ispartof>Journal of the Korean Physical Society, 2019-06, Vol.74 (12), p.1140-1145</ispartof><rights>The Korean Physical Society 2019</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c301t-b3cce0d5f6e0edafa5600704cf090d6e1fe79a1b643143014dd12315d4eebc703</citedby><cites>FETCH-LOGICAL-c301t-b3cce0d5f6e0edafa5600704cf090d6e1fe79a1b643143014dd12315d4eebc703</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.3938/jkps.74.1140$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.3938/jkps.74.1140$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Makhdoom, Madiha</creatorcontrib><creatorcontrib>Jamil, Muhammad Imran</creatorcontrib><creatorcontrib>Azam, Sikander</creatorcontrib><creatorcontrib>Irfan, Muhammad</creatorcontrib><creatorcontrib>Abbas, Zeesham</creatorcontrib><creatorcontrib>Gul, Banat</creatorcontrib><creatorcontrib>Khan, Saleem Ayaz</creatorcontrib><creatorcontrib>Wang, Xiaotian</creatorcontrib><title>First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties</title><title>Journal of the Korean Physical Society</title><addtitle>J. Korean Phys. Soc</addtitle><description>A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li
2
NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for calculating structural and optoelectronic properties. The expression for the formation is used to identify the stability, which is further confirmed by calculating the structural properties of Li
2
NH. The calculations of the band structure show that a direct band gap is present between the occupied Li and N orbitals. A deep analysis of the optical properties was performed under incident photon radiation at energies up to 14 eV. Our calculated refractive index
n
(0) and the static part of the dielectric constant
ε
2
(0) are analogous to the experimental and other reported theoretical value.</description><subject>Carrier density</subject><subject>Density functional theory</subject><subject>Electronic structure</subject><subject>First principles</subject><subject>Hydrogen storage materials</subject><subject>Mathematical analysis</subject><subject>Mathematical and Computational Physics</subject><subject>Optical properties</subject><subject>Optoelectronics</subject><subject>Particle and Nuclear Physics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Reagents</subject><subject>Reducing agents</subject><subject>Refractivity</subject><subject>Theoretical</subject><issn>0374-4884</issn><issn>1976-8524</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNpt0M1KAzEUBeAgCtbqzgcIuHVqMslMZtxJf1QotqCuhzRzY1PbZEwyiG9vagU3bnIhfPdcOAhdUjJiNatuNu9dGAk-opSTIzSgtSizqsj5MRoQJnjGq4qforMQNoRwxkQ5QJ8z40PMlt5YZbotBDyBoLzponEWO43jGvDEaA0ebMTLtQzJGPvzPzf50wMeu13netve4ukWVPTOGoWfo-9V7D1gaVu8SHFKbvHSuw58NBDO0YmW2wAXv3OIXmfTl_FDNl_cP47v5plihMZsxZQC0ha6BAKt1LIoCRGEK01q0pZANYha0lXJGeVpg7ctzRktWg6wUoKwIbo65HbeffQQYrNxvbfpZJPnXAhO05vU9UEp70LwoJvOm530Xw0lzb7aZl9tI3izrzbx7MBDYvYN_F_ov_4b_1R9cg</recordid><startdate>20190601</startdate><enddate>20190601</enddate><creator>Makhdoom, Madiha</creator><creator>Jamil, Muhammad Imran</creator><creator>Azam, Sikander</creator><creator>Irfan, Muhammad</creator><creator>Abbas, Zeesham</creator><creator>Gul, Banat</creator><creator>Khan, Saleem Ayaz</creator><creator>Wang, Xiaotian</creator><general>The Korean Physical Society</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20190601</creationdate><title>First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties</title><author>Makhdoom, Madiha ; Jamil, Muhammad Imran ; Azam, Sikander ; Irfan, Muhammad ; Abbas, Zeesham ; Gul, Banat ; Khan, Saleem Ayaz ; Wang, Xiaotian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c301t-b3cce0d5f6e0edafa5600704cf090d6e1fe79a1b643143014dd12315d4eebc703</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Carrier density</topic><topic>Density functional theory</topic><topic>Electronic structure</topic><topic>First principles</topic><topic>Hydrogen storage materials</topic><topic>Mathematical analysis</topic><topic>Mathematical and Computational Physics</topic><topic>Optical properties</topic><topic>Optoelectronics</topic><topic>Particle and Nuclear Physics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Reagents</topic><topic>Reducing agents</topic><topic>Refractivity</topic><topic>Theoretical</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Makhdoom, Madiha</creatorcontrib><creatorcontrib>Jamil, Muhammad Imran</creatorcontrib><creatorcontrib>Azam, Sikander</creatorcontrib><creatorcontrib>Irfan, Muhammad</creatorcontrib><creatorcontrib>Abbas, Zeesham</creatorcontrib><creatorcontrib>Gul, Banat</creatorcontrib><creatorcontrib>Khan, Saleem Ayaz</creatorcontrib><creatorcontrib>Wang, Xiaotian</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of the Korean Physical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Makhdoom, Madiha</au><au>Jamil, Muhammad Imran</au><au>Azam, Sikander</au><au>Irfan, Muhammad</au><au>Abbas, Zeesham</au><au>Gul, Banat</au><au>Khan, Saleem Ayaz</au><au>Wang, Xiaotian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties</atitle><jtitle>Journal of the Korean Physical Society</jtitle><stitle>J. Korean Phys. Soc</stitle><date>2019-06-01</date><risdate>2019</risdate><volume>74</volume><issue>12</issue><spage>1140</spage><epage>1145</epage><pages>1140-1145</pages><issn>0374-4884</issn><eissn>1976-8524</eissn><abstract>A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li
2
NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for calculating structural and optoelectronic properties. The expression for the formation is used to identify the stability, which is further confirmed by calculating the structural properties of Li
2
NH. The calculations of the band structure show that a direct band gap is present between the occupied Li and N orbitals. A deep analysis of the optical properties was performed under incident photon radiation at energies up to 14 eV. Our calculated refractive index
n
(0) and the static part of the dielectric constant
ε
2
(0) are analogous to the experimental and other reported theoretical value.</abstract><cop>Seoul</cop><pub>The Korean Physical Society</pub><doi>10.3938/jkps.74.1140</doi><tpages>6</tpages></addata></record> |
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| subjects | Carrier density Density functional theory Electronic structure First principles Hydrogen storage materials Mathematical analysis Mathematical and Computational Physics Optical properties Optoelectronics Particle and Nuclear Physics Physics Physics and Astronomy Reagents Reducing agents Refractivity Theoretical |
| title | First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties |
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