Loading…
First principles predictions on mechanical and physical properties of HoX (X = As, P)
In this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X = As, P) in rocksalt structure (B1) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Pack...
Saved in:
| Published in: | Materials chemistry and physics 2011-02, Vol.125 (3), p.887-894 |
|---|---|
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | cdi_FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3 |
| container_end_page | 894 |
| container_issue | 3 |
| container_start_page | 887 |
| container_title | Materials chemistry and physics |
| container_volume | 125 |
| creator | Coban, C Colakoglu, K Ciftci, YA |
| description | In this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X
=
As, P) in rocksalt structure (B1) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Package (VASP). Calculated structural parameters, such as the lattice constant, bulk modulus and its pressure derivative, cohesive energy, second-order elastic constants, electronic band structures and related total and partial density of states, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, we investigated the pressure and temperature dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter over a pressure range of 0–32
GPa and a wide temperature range of 0–2000
K. The phonon frequencies and one-phonon density of states are also presented. |
| doi_str_mv | 10.1016/j.matchemphys.2010.09.024 |
| format | article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_861534970</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0254058410007510</els_id><sourcerecordid>861534970</sourcerecordid><originalsourceid>FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3</originalsourceid><addsrcrecordid>eNqNkEtLAzEQx4MoWKvfIZ5UcNe8djc5eCjFFxT0oNBbSJNZmrIvk63Qb29qPXj0NA_mP_-ZH0KXlOSU0PJuk7dmtGtoh_Uu5oykPlE5YeIITaisVMY5ZcdoQlghMlJIcYrOYtwQQitK-QR9PPoQRzwE31k_NBBTCs7b0fddxH2HW7Br03lrGmw6h_c2P8UQ-gHC6JOir_Fzv8TXS3yPZ_EWv92co5PaNBEufuM0-Ty8z5-zxevTy3y2yCwv-JjxQlEoRVESDpYRJ2rGVxRMQRVzsgBWgVNSOCdXBCStpHTCipRXq7K21YpP0dVhb7rmcwtx1K2PFprGdNBvo5YlLbhQFUmT6jBpQx9jgFqnl1sTdpoSvSepN_oPSb0nqYnSiWTSzg9aSK98eQg6Wg-dTZwC2FG73v9jyzc5WYJB</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>861534970</pqid></control><display><type>article</type><title>First principles predictions on mechanical and physical properties of HoX (X = As, P)</title><source>ScienceDirect Journals</source><creator>Coban, C ; Colakoglu, K ; Ciftci, YA</creator><creatorcontrib>Coban, C ; Colakoglu, K ; Ciftci, YA</creatorcontrib><description>In this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X
=
As, P) in rocksalt structure (B1) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Package (VASP). Calculated structural parameters, such as the lattice constant, bulk modulus and its pressure derivative, cohesive energy, second-order elastic constants, electronic band structures and related total and partial density of states, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, we investigated the pressure and temperature dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter over a pressure range of 0–32
GPa and a wide temperature range of 0–2000
K. The phonon frequencies and one-phonon density of states are also presented.</description><identifier>ISSN: 0254-0584</identifier><identifier>EISSN: 1879-3312</identifier><identifier>DOI: 10.1016/j.matchemphys.2010.09.024</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Anisotropy ; Bulk modulus ; Debye temperature ; Density of states ; Elastic constants ; Elastic properties ; Electronics ; Entropy ; HoAs and HoP ; Lattice dynamics ; Mathematical analysis ; Thermal expansion ; Thermodynamic properties</subject><ispartof>Materials chemistry and physics, 2011-02, Vol.125 (3), p.887-894</ispartof><rights>2010 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3</citedby><cites>FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids></links><search><creatorcontrib>Coban, C</creatorcontrib><creatorcontrib>Colakoglu, K</creatorcontrib><creatorcontrib>Ciftci, YA</creatorcontrib><title>First principles predictions on mechanical and physical properties of HoX (X = As, P)</title><title>Materials chemistry and physics</title><description>In this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X
=
As, P) in rocksalt structure (B1) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Package (VASP). Calculated structural parameters, such as the lattice constant, bulk modulus and its pressure derivative, cohesive energy, second-order elastic constants, electronic band structures and related total and partial density of states, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, we investigated the pressure and temperature dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter over a pressure range of 0–32
GPa and a wide temperature range of 0–2000
K. The phonon frequencies and one-phonon density of states are also presented.</description><subject>Anisotropy</subject><subject>Bulk modulus</subject><subject>Debye temperature</subject><subject>Density of states</subject><subject>Elastic constants</subject><subject>Elastic properties</subject><subject>Electronics</subject><subject>Entropy</subject><subject>HoAs and HoP</subject><subject>Lattice dynamics</subject><subject>Mathematical analysis</subject><subject>Thermal expansion</subject><subject>Thermodynamic properties</subject><issn>0254-0584</issn><issn>1879-3312</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNqNkEtLAzEQx4MoWKvfIZ5UcNe8djc5eCjFFxT0oNBbSJNZmrIvk63Qb29qPXj0NA_mP_-ZH0KXlOSU0PJuk7dmtGtoh_Uu5oykPlE5YeIITaisVMY5ZcdoQlghMlJIcYrOYtwQQitK-QR9PPoQRzwE31k_NBBTCs7b0fddxH2HW7Br03lrGmw6h_c2P8UQ-gHC6JOir_Fzv8TXS3yPZ_EWv92co5PaNBEufuM0-Ty8z5-zxevTy3y2yCwv-JjxQlEoRVESDpYRJ2rGVxRMQRVzsgBWgVNSOCdXBCStpHTCipRXq7K21YpP0dVhb7rmcwtx1K2PFprGdNBvo5YlLbhQFUmT6jBpQx9jgFqnl1sTdpoSvSepN_oPSb0nqYnSiWTSzg9aSK98eQg6Wg-dTZwC2FG73v9jyzc5WYJB</recordid><startdate>20110215</startdate><enddate>20110215</enddate><creator>Coban, C</creator><creator>Colakoglu, K</creator><creator>Ciftci, YA</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20110215</creationdate><title>First principles predictions on mechanical and physical properties of HoX (X = As, P)</title><author>Coban, C ; Colakoglu, K ; Ciftci, YA</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Anisotropy</topic><topic>Bulk modulus</topic><topic>Debye temperature</topic><topic>Density of states</topic><topic>Elastic constants</topic><topic>Elastic properties</topic><topic>Electronics</topic><topic>Entropy</topic><topic>HoAs and HoP</topic><topic>Lattice dynamics</topic><topic>Mathematical analysis</topic><topic>Thermal expansion</topic><topic>Thermodynamic properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Coban, C</creatorcontrib><creatorcontrib>Colakoglu, K</creatorcontrib><creatorcontrib>Ciftci, YA</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Materials chemistry and physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Coban, C</au><au>Colakoglu, K</au><au>Ciftci, YA</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First principles predictions on mechanical and physical properties of HoX (X = As, P)</atitle><jtitle>Materials chemistry and physics</jtitle><date>2011-02-15</date><risdate>2011</risdate><volume>125</volume><issue>3</issue><spage>887</spage><epage>894</epage><pages>887-894</pages><issn>0254-0584</issn><eissn>1879-3312</eissn><abstract>In this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X
=
As, P) in rocksalt structure (B1) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Package (VASP). Calculated structural parameters, such as the lattice constant, bulk modulus and its pressure derivative, cohesive energy, second-order elastic constants, electronic band structures and related total and partial density of states, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, we investigated the pressure and temperature dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter over a pressure range of 0–32
GPa and a wide temperature range of 0–2000
K. The phonon frequencies and one-phonon density of states are also presented.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.matchemphys.2010.09.024</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0254-0584 |
| ispartof | Materials chemistry and physics, 2011-02, Vol.125 (3), p.887-894 |
| issn | 0254-0584 1879-3312 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_861534970 |
| source | ScienceDirect Journals |
| subjects | Anisotropy Bulk modulus Debye temperature Density of states Elastic constants Elastic properties Electronics Entropy HoAs and HoP Lattice dynamics Mathematical analysis Thermal expansion Thermodynamic properties |
| title | First principles predictions on mechanical and physical properties of HoX (X = As, P) |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-23T22%3A00%3A32IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=First%20principles%20predictions%20on%20mechanical%20and%20physical%20properties%20of%20HoX%20(X%20=%20As,%20P)&rft.jtitle=Materials%20chemistry%20and%20physics&rft.au=Coban,%20C&rft.date=2011-02-15&rft.volume=125&rft.issue=3&rft.spage=887&rft.epage=894&rft.pages=887-894&rft.issn=0254-0584&rft.eissn=1879-3312&rft_id=info:doi/10.1016/j.matchemphys.2010.09.024&rft_dat=%3Cproquest_cross%3E861534970%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c353t-3591e645603ec20d4f23b1ea5192d85e27ed984dd8b0e81788d4c4b0e7b6fc7b3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=861534970&rft_id=info:pmid/&rfr_iscdi=true |