Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces
We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the spd tight-binding (TB) model to the calculations of the surface energies E S hkl and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results...
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| Veröffentlicht in: | Physical review. B 2004-12, Vol.70 (23), p.235423.1-235423.11, Article 235423 |
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| container_end_page | 235423.11 |
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| container_issue | 23 |
| container_start_page | 235423.1 |
| container_title | Physical review. B |
| container_volume | 70 |
| creator | BAUD, S RAMSEYER, C BIHLMAYER, G BLÜGEL, S BARRETEAU, C DESJONQUERES, M. C SPANJAARD, D BERNSTEIN, N |
| description | We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the spd tight-binding (TB) model to the calculations of the surface energies E S hkl and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratios E_S(110) / E_S(111) and E_S(100) / E_S(111) are very close. The calculation of surface energy of reconstructed (1 x 2) Pt(110) confirms that this face undergoes a missing-row reconstruction and the corre-sponding structural parameters agree well with experiment. The local densities of states (LDOS) calculated by each of the methods on the flat surfaces are almost the same. We have also investigated the 6(111) x (1¯11) vicinal surface and found a similar agreement for the LDOS. |
| doi_str_mv | 10.1103/PhysRevB.70.235423 |
| format | Article |
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C ; SPANJAARD, D ; BERNSTEIN, N</creator><creatorcontrib>BAUD, S ; RAMSEYER, C ; BIHLMAYER, G ; BLÜGEL, S ; BARRETEAU, C ; DESJONQUERES, M. C ; SPANJAARD, D ; BERNSTEIN, N</creatorcontrib><description>We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the spd tight-binding (TB) model to the calculations of the surface energies E S hkl and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratios E_S(110) / E_S(111) and E_S(100) / E_S(111) are very close. The calculation of surface energy of reconstructed (1 x 2) Pt(110) confirms that this face undergoes a missing-row reconstruction and the corre-sponding structural parameters agree well with experiment. The local densities of states (LDOS) calculated by each of the methods on the flat surfaces are almost the same. We have also investigated the 6(111) x (1¯11) vicinal surface and found a similar agreement for the LDOS.</description><identifier>ISSN: 1098-0121</identifier><identifier>ISSN: 2469-9950</identifier><identifier>EISSN: 1550-235X</identifier><identifier>EISSN: 2469-9969</identifier><identifier>DOI: 10.1103/PhysRevB.70.235423</identifier><language>eng</language><publisher>Ridge, NY: American Physical Society</publisher><subject>Condensed Matter ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ; Exact sciences and technology ; Physics ; Surface and interface electron states ; Surface states, band structure, electron density of states</subject><ispartof>Physical review. 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C</creatorcontrib><creatorcontrib>SPANJAARD, D</creatorcontrib><creatorcontrib>BERNSTEIN, N</creatorcontrib><title>Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces</title><title>Physical review. B</title><description>We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the spd tight-binding (TB) model to the calculations of the surface energies E S hkl and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratios E_S(110) / E_S(111) and E_S(100) / E_S(111) are very close. The calculation of surface energy of reconstructed (1 x 2) Pt(110) confirms that this face undergoes a missing-row reconstruction and the corre-sponding structural parameters agree well with experiment. The local densities of states (LDOS) calculated by each of the methods on the flat surfaces are almost the same. We have also investigated the 6(111) x (1¯11) vicinal surface and found a similar agreement for the LDOS.</description><subject>Condensed Matter</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><subject>Surface and interface electron states</subject><subject>Surface states, band structure, electron density of states</subject><issn>1098-0121</issn><issn>2469-9950</issn><issn>1550-235X</issn><issn>2469-9969</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNpFkEtLAzEUhYMoWKt_wFU2LlxMzWtmMsta1AoFRRTcDXeSTBuZToYkU-i_N6U-Vvfew_kO3IPQNSUzSgm_e93sw5vZ3c9KMmM8F4yfoAnNc5Kl6_M07aSSGaGMnqOLEL4IoaISbILcwm0H8BDtzuAQR73HrsXQYNvbaB2GXuNo15uYNbbXtl9j0xkVveutSn4_qjh6gxV0auxSiusDhmHorEmcw8NB68ctDqNvQZlwic5a6IK5-plT9PH48L5YZquXp-fFfJUpTmnMcl0II3Wp2yonIFWTU1Y0TSGLqhVAGw26NYKoCjjnRORNIzWjZaWZ0JUUBZ-i22PuBrp68HYLfl87sPVyvqoPGkktUcnljiYvO3qVdyF40_4BlNSHeuvfeuuS1Md6E3RzhAYI6fvWQ69s-CeLvKCSlPwb95B-2A</recordid><startdate>20041201</startdate><enddate>20041201</enddate><creator>BAUD, S</creator><creator>RAMSEYER, C</creator><creator>BIHLMAYER, G</creator><creator>BLÜGEL, S</creator><creator>BARRETEAU, C</creator><creator>DESJONQUERES, M. 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C ; SPANJAARD, D ; BERNSTEIN, N</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c311t-5d64e8d7df950a8cb5126bb6869f4a1bdadfe40c9a333045bb8d2179d24d98463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><topic>Condensed Matter</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><topic>Surface and interface electron states</topic><topic>Surface states, band structure, electron density of states</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>BAUD, S</creatorcontrib><creatorcontrib>RAMSEYER, C</creatorcontrib><creatorcontrib>BIHLMAYER, G</creatorcontrib><creatorcontrib>BLÜGEL, S</creatorcontrib><creatorcontrib>BARRETEAU, C</creatorcontrib><creatorcontrib>DESJONQUERES, M. C</creatorcontrib><creatorcontrib>SPANJAARD, D</creatorcontrib><creatorcontrib>BERNSTEIN, N</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Physical review. B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>BAUD, S</au><au>RAMSEYER, C</au><au>BIHLMAYER, G</au><au>BLÜGEL, S</au><au>BARRETEAU, C</au><au>DESJONQUERES, M. C</au><au>SPANJAARD, D</au><au>BERNSTEIN, N</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces</atitle><jtitle>Physical review. B</jtitle><date>2004-12-01</date><risdate>2004</risdate><volume>70</volume><issue>23</issue><spage>235423.1</spage><epage>235423.11</epage><pages>235423.1-235423.11</pages><artnum>235423</artnum><issn>1098-0121</issn><issn>2469-9950</issn><eissn>1550-235X</eissn><eissn>2469-9969</eissn><abstract>We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the spd tight-binding (TB) model to the calculations of the surface energies E S hkl and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratios E_S(110) / E_S(111) and E_S(100) / E_S(111) are very close. The calculation of surface energy of reconstructed (1 x 2) Pt(110) confirms that this face undergoes a missing-row reconstruction and the corre-sponding structural parameters agree well with experiment. The local densities of states (LDOS) calculated by each of the methods on the flat surfaces are almost the same. We have also investigated the 6(111) x (1¯11) vicinal surface and found a similar agreement for the LDOS.</abstract><cop>Ridge, NY</cop><pub>American Physical Society</pub><doi>10.1103/PhysRevB.70.235423</doi><orcidid>https://orcid.org/0000-0002-9635-3884</orcidid></addata></record> |
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| ispartof | Physical review. B, 2004-12, Vol.70 (23), p.235423.1-235423.11, Article 235423 |
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| language | eng |
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| source | American Physical Society Journals |
| subjects | Condensed Matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Physics Surface and interface electron states Surface states, band structure, electron density of states |
| title | Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces |
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