Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations
We investigatethe electronic and structural properties of two new amorphous materials, Bi 6 Ca 2 O 28 B 12 and Bi 6 Ca 2 O 28 B 11 :Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our result...
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| Veröffentlicht in: | Structural chemistry 2021, Vol.32 (4), p.1589-1595 |
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| creator | Duarte, Valdyster Shirley Santos Rodrigues, Aldimar Machado de Andrade-Filho, Tarciso Silva Souza, Divanizia do Nascimento de Novais, Erico Raimundo Pereira Novais, Andréa de Lima Ferreira de Oliveira, Glaura Caroena Azevedo |
| description | We investigatethe electronic and structural properties of two new amorphous materials, Bi
6
Ca
2
O
28
B
12
and Bi
6
Ca
2
O
28
B
11
:Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our results show that the valence band is formed by broadband states with a strong presence of the
O
− 2p orbital states in both materials. The thulium-doped structure shows an increased band gap, indicating the strong presence of this rare earth in connection with the oxygen. Both materials exhibit a narrow band gap. Calculations related to the electronic transition of the orbitals between the highest occupied valence band and the lowest unoccupied conduction band and the density charge show a significant contribution of bismuth and oxygen in the formation of both materials. Our results present important information that can assist in the investigation of the technological applications of devices with a design focus for solid-state lasers. |
| doi_str_mv | 10.1007/s11224-020-01718-2 |
| format | Article |
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6
Ca
2
O
28
B
12
and Bi
6
Ca
2
O
28
B
11
:Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our results show that the valence band is formed by broadband states with a strong presence of the
O
− 2p orbital states in both materials. The thulium-doped structure shows an increased band gap, indicating the strong presence of this rare earth in connection with the oxygen. Both materials exhibit a narrow band gap. Calculations related to the electronic transition of the orbitals between the highest occupied valence band and the lowest unoccupied conduction band and the density charge show a significant contribution of bismuth and oxygen in the formation of both materials. Our results present important information that can assist in the investigation of the technological applications of devices with a design focus for solid-state lasers.</description><identifier>ISSN: 1040-0400</identifier><identifier>EISSN: 1572-9001</identifier><identifier>DOI: 10.1007/s11224-020-01718-2</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Amorphous materials ; Amorphous structure ; Bismuth ; Broadband ; Charge density ; Chemistry ; Chemistry and Materials Science ; Computer Applications in Chemistry ; Conduction bands ; Density functional theory ; Electronic properties ; Energy gap ; First principles ; Mathematical analysis ; Original Research ; Physical Chemistry ; Solid state lasers ; Theoretical and Computational Chemistry ; Thulium ; Valence band</subject><ispartof>Structural chemistry, 2021, Vol.32 (4), p.1589-1595</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC part of Springer Nature 2021</rights><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC part of Springer Nature 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-f2bfb1a342888a61471fbc79a44b9b1e91db14e8e4406ac6e325e3dc19fa48e23</citedby><cites>FETCH-LOGICAL-c319t-f2bfb1a342888a61471fbc79a44b9b1e91db14e8e4406ac6e325e3dc19fa48e23</cites><orcidid>0000-0002-3669-9082</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11224-020-01718-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11224-020-01718-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Duarte, Valdyster Shirley Santos</creatorcontrib><creatorcontrib>Rodrigues, Aldimar Machado</creatorcontrib><creatorcontrib>de Andrade-Filho, Tarciso Silva</creatorcontrib><creatorcontrib>Souza, Divanizia do Nascimento</creatorcontrib><creatorcontrib>de Novais, Erico Raimundo Pereira</creatorcontrib><creatorcontrib>Novais, Andréa de Lima Ferreira</creatorcontrib><creatorcontrib>de Oliveira, Glaura Caroena Azevedo</creatorcontrib><title>Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations</title><title>Structural chemistry</title><addtitle>Struct Chem</addtitle><description>We investigatethe electronic and structural properties of two new amorphous materials, Bi
6
Ca
2
O
28
B
12
and Bi
6
Ca
2
O
28
B
11
:Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our results show that the valence band is formed by broadband states with a strong presence of the
O
− 2p orbital states in both materials. The thulium-doped structure shows an increased band gap, indicating the strong presence of this rare earth in connection with the oxygen. Both materials exhibit a narrow band gap. Calculations related to the electronic transition of the orbitals between the highest occupied valence band and the lowest unoccupied conduction band and the density charge show a significant contribution of bismuth and oxygen in the formation of both materials. Our results present important information that can assist in the investigation of the technological applications of devices with a design focus for solid-state lasers.</description><subject>Amorphous materials</subject><subject>Amorphous structure</subject><subject>Bismuth</subject><subject>Broadband</subject><subject>Charge density</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Applications in Chemistry</subject><subject>Conduction bands</subject><subject>Density functional theory</subject><subject>Electronic properties</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Mathematical analysis</subject><subject>Original Research</subject><subject>Physical Chemistry</subject><subject>Solid state lasers</subject><subject>Theoretical and Computational Chemistry</subject><subject>Thulium</subject><subject>Valence band</subject><issn>1040-0400</issn><issn>1572-9001</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9ULtOAzEQtBBIhMAPUFmiPvD6fA-XKOIlRaIAast2bOLo7nz4UfD3OAkSHdWudmdmdwahayC3QEh3FwEoZRWhpCLQQV_RE7SApqMVJwROS09YWTFCztFFjLsyhLZuFmj3lkLWKQc5YDltsBmMTsFPTuM5-NmE5EzE3mI5-jBvfY5YuTjmtMVaDtrlESsfZDLYBj9i60JM1RzcpN08mAMmDzI5P8VLdGblEM3Vb12ij8eH99VztX59elndrytdA0-VpcoqkDWjfd_LFlgHVumOS8YUV2A4bBQw0xvGSCt1a2ramHqjgVvJekPrJbo56hYDX9nEJHY-h6mcFLRhvCM9p1BQ9IjSwccYjBXl61GGbwFE7DMVx0xFyVQcMhV76fpIinuLnyb8Sf_D-gEQ2Xw8</recordid><startdate>2021</startdate><enddate>2021</enddate><creator>Duarte, Valdyster Shirley Santos</creator><creator>Rodrigues, Aldimar Machado</creator><creator>de Andrade-Filho, Tarciso Silva</creator><creator>Souza, Divanizia do Nascimento</creator><creator>de Novais, Erico Raimundo Pereira</creator><creator>Novais, Andréa de Lima Ferreira</creator><creator>de Oliveira, Glaura Caroena Azevedo</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-3669-9082</orcidid></search><sort><creationdate>2021</creationdate><title>Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations</title><author>Duarte, Valdyster Shirley Santos ; Rodrigues, Aldimar Machado ; de Andrade-Filho, Tarciso Silva ; Souza, Divanizia do Nascimento ; de Novais, Erico Raimundo Pereira ; Novais, Andréa de Lima Ferreira ; de Oliveira, Glaura Caroena Azevedo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-f2bfb1a342888a61471fbc79a44b9b1e91db14e8e4406ac6e325e3dc19fa48e23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Amorphous materials</topic><topic>Amorphous structure</topic><topic>Bismuth</topic><topic>Broadband</topic><topic>Charge density</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Applications in Chemistry</topic><topic>Conduction bands</topic><topic>Density functional theory</topic><topic>Electronic properties</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Mathematical analysis</topic><topic>Original Research</topic><topic>Physical Chemistry</topic><topic>Solid state lasers</topic><topic>Theoretical and Computational Chemistry</topic><topic>Thulium</topic><topic>Valence band</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Duarte, Valdyster Shirley Santos</creatorcontrib><creatorcontrib>Rodrigues, Aldimar Machado</creatorcontrib><creatorcontrib>de Andrade-Filho, Tarciso Silva</creatorcontrib><creatorcontrib>Souza, Divanizia do Nascimento</creatorcontrib><creatorcontrib>de Novais, Erico Raimundo Pereira</creatorcontrib><creatorcontrib>Novais, Andréa de Lima Ferreira</creatorcontrib><creatorcontrib>de Oliveira, Glaura Caroena Azevedo</creatorcontrib><collection>CrossRef</collection><jtitle>Structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Duarte, Valdyster Shirley Santos</au><au>Rodrigues, Aldimar Machado</au><au>de Andrade-Filho, Tarciso Silva</au><au>Souza, Divanizia do Nascimento</au><au>de Novais, Erico Raimundo Pereira</au><au>Novais, Andréa de Lima Ferreira</au><au>de Oliveira, Glaura Caroena Azevedo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations</atitle><jtitle>Structural chemistry</jtitle><stitle>Struct Chem</stitle><date>2021</date><risdate>2021</risdate><volume>32</volume><issue>4</issue><spage>1589</spage><epage>1595</epage><pages>1589-1595</pages><issn>1040-0400</issn><eissn>1572-9001</eissn><abstract>We investigatethe electronic and structural properties of two new amorphous materials, Bi
6
Ca
2
O
28
B
12
and Bi
6
Ca
2
O
28
B
11
:Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our results show that the valence band is formed by broadband states with a strong presence of the
O
− 2p orbital states in both materials. The thulium-doped structure shows an increased band gap, indicating the strong presence of this rare earth in connection with the oxygen. Both materials exhibit a narrow band gap. Calculations related to the electronic transition of the orbitals between the highest occupied valence band and the lowest unoccupied conduction band and the density charge show a significant contribution of bismuth and oxygen in the formation of both materials. Our results present important information that can assist in the investigation of the technological applications of devices with a design focus for solid-state lasers.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11224-020-01718-2</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0002-3669-9082</orcidid></addata></record> |
| fulltext | fulltext |
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| ispartof | Structural chemistry, 2021, Vol.32 (4), p.1589-1595 |
| issn | 1040-0400 1572-9001 |
| language | eng |
| recordid | cdi_proquest_journals_2549708921 |
| source | SpringerNature Journals |
| subjects | Amorphous materials Amorphous structure Bismuth Broadband Charge density Chemistry Chemistry and Materials Science Computer Applications in Chemistry Conduction bands Density functional theory Electronic properties Energy gap First principles Mathematical analysis Original Research Physical Chemistry Solid state lasers Theoretical and Computational Chemistry Thulium Valence band |
| title | Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations |
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