{"id":"https://openalex.org/W2017337031","doi":"https://doi.org/10.1088/0953-8984/8/45/016","title":"Structural and electronic properties of pyrope garnet : anab initiostudy","display_name":"Structural and electronic properties of pyrope garnet : anab initiostudy","publication_year":1996,"publication_date":"1996-11-04","ids":{"openalex":"https://openalex.org/W2017337031","doi":"https://doi.org/10.1088/0953-8984/8/45/016","mag":"2017337031"},"language":"en","primary_location":{"id":"doi:10.1088/0953-8984/8/45/016","doi":"https://doi.org/10.1088/0953-8984/8/45/016","is_oa":true,"landing_page_url":"https://doi.org/10.1088/0953-8984/8/45/016","pdf_url":"https://iopscience.iop.org/article/10.1088/0953-8984/8/45/016/pdf","source":{"id":"https://openalex.org/S190924190","display_name":"Journal of Physics Condensed Matter","issn_l":"0953-8984","issn":["0953-8984","1361-648X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physics: Condensed Matter","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://iopscience.iop.org/article/10.1088/0953-8984/8/45/016/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5111897430","display_name":"Ph. D\u2019Arco","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210162280","display_name":"Laboratoire de G\u00e9ologie de l\u2019\u00c9cole Normale Sup\u00e9rieure","ror":"https://ror.org/05vg9cw43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I4210148025","https://openalex.org/I4210162280"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ph D'Arco","raw_affiliation_strings":["Laboratoire de G\u00e9ologie, Ecole Normale Sup\u00e9rieure, 24 rue Lhomond, 75005 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de G\u00e9ologie, Ecole Normale Sup\u00e9rieure, 24 rue Lhomond, 75005 Paris, France","institution_ids":["https://openalex.org/I4210162280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085118483","display_name":"F. Fava","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I55143463","display_name":"University of Turin","ror":"https://ror.org/048tbm396","country_code":"IT","type":"education","lineage":["https://openalex.org/I55143463"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"F Freyria Fava","raw_affiliation_strings":["Department of Inorganic, Physical and Materials Chemistry, University of Torino, via P Giuria 5, I-10125 Torino, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Inorganic, Physical and Materials Chemistry, University of Torino, via P Giuria 5, I-10125 Torino, Italy","institution_ids":["https://openalex.org/I55143463"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027086608","display_name":"Roberto Dovesi","orcid":"https://orcid.org/0000-0002-9821-9128","observed_orcids":["https://orcid.org/0000-0002-9821-9128"]},"institutions":[{"id":"https://openalex.org/I55143463","display_name":"University of Turin","ror":"https://ror.org/048tbm396","country_code":"IT","type":"education","lineage":["https://openalex.org/I55143463"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"R Dovesi","raw_affiliation_strings":["Department of Inorganic, Physical and Materials Chemistry, University of Torino, via P Giuria 5, I-10125 Torino, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Inorganic, Physical and Materials Chemistry, University of Torino, via P Giuria 5, I-10125 Torino, Italy","institution_ids":["https://openalex.org/I55143463"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111725478","display_name":"Victor R. Saunders","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"V R Saunders","raw_affiliation_strings":["Daresbury Laboratory, Science and Engineering Council, Daresbury, Cheshire WA4 4AD, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Daresbury Laboratory, Science and Engineering Council, Daresbury, Cheshire WA4 4AD, UK","institution_ids":["https://openalex.org/I2802015276"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3325,"currency":"USD","value_usd":3325},"apc_paid":null,"fwci":1.0736,"has_fulltext":true,"cited_by_count":21,"citation_normalized_percentile":{"value":0.71673217,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"8","issue":"45","first_page":"8815","last_page":"8828"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.7749000191688538,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.7749000191688538,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.20100000500679016,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13443","display_name":"Mineralogy and Gemology Studies","score":0.006099999882280827,"subfield":{"id":"https://openalex.org/subfields/1906","display_name":"Geochemistry and Petrology"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pyrope","display_name":"pyrope","score":1.0},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.6669999957084656},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"crystal structure","score":0.8799999952316284},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.7670000195503235},{"id":"https://openalex.org/keywords/enthalpy-of-formation","display_name":"enthalpy of formation","score":0.9869999885559082},{"id":"https://openalex.org/keywords/binding-energy","display_name":"binding energy","score":0.8939999938011169},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.9229999780654907},{"id":"https://openalex.org/keywords/mulliken-population-analysis","display_name":"Mulliken population analysis","score":0.8550000190734863},{"id":"https://openalex.org/keywords/charge-density","display_name":"charge density","score":0.48100000619888306},{"id":"https://openalex.org/keywords/unit-cell-geometry","display_name":"unit cell geometry","score":0.5669999718666077}],"concepts":[{"id":"https://openalex.org/C76349523","wikidata":"https://www.wikidata.org/wiki/Q421814","display_name":"Pyrope","level":2,"score":0.7793293595314026},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6802769899368286},{"id":"https://openalex.org/C7214806","wikidata":"https://www.wikidata.org/wiki/Q2957735","display_name":"Mulliken population analysis","level":3,"score":0.6239778399467468},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5397414565086365},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5299196243286133},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5073613524436951},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4682900309562683},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4077080488204956},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3161323368549347},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3048272728919983},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2795272469520569},{"id":"https://openalex.org/C199289684","wikidata":"https://www.wikidata.org/wiki/Q83353","display_name":"Mineralogy","level":1,"score":0.16606318950653076},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.10690382122993469},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/0953-8984/8/45/016","doi":"https://doi.org/10.1088/0953-8984/8/45/016","is_oa":true,"landing_page_url":"https://doi.org/10.1088/0953-8984/8/45/016","pdf_url":"https://iopscience.iop.org/article/10.1088/0953-8984/8/45/016/pdf","source":{"id":"https://openalex.org/S190924190","display_name":"Journal of Physics Condensed Matter","issn_l":"0953-8984","issn":["0953-8984","1361-648X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physics: Condensed Matter","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1088/0953-8984/8/45/016","doi":"https://doi.org/10.1088/0953-8984/8/45/016","is_oa":true,"landing_page_url":"https://doi.org/10.1088/0953-8984/8/45/016","pdf_url":"https://iopscience.iop.org/article/10.1088/0953-8984/8/45/016/pdf","source":{"id":"https://openalex.org/S190924190","display_name":"Journal of Physics Condensed Matter","issn_l":"0953-8984","issn":["0953-8984","1361-648X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physics: Condensed Matter","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320717","display_name":"Department of Biotechnology, Ministry of Science and Technology, India","ror":"https://ror.org/03tjsyq23"},{"id":"https://openalex.org/F4320322651","display_name":"Consiglio Nazionale delle Ricerche","ror":"https://ror.org/04zaypm56"},{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"},{"id":"https://openalex.org/F4320331528","display_name":"Ministero dell'Universit\u00e0 e della Ricerca","ror":"https://ror.org/0341vw408"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2017337031.pdf","grobid_xml":"https://content.openalex.org/works/W2017337031.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W615581893","https://openalex.org/W629937437","https://openalex.org/W1490790582","https://openalex.org/W1966259077","https://openalex.org/W1966738964","https://openalex.org/W1971128578","https://openalex.org/W1998866028","https://openalex.org/W2000322193","https://openalex.org/W2007110449","https://openalex.org/W2007892337","https://openalex.org/W2009896114","https://openalex.org/W2018090123","https://openalex.org/W2028287308","https://openalex.org/W2028907590","https://openalex.org/W2030687437","https://openalex.org/W2036258347","https://openalex.org/W2047037925","https://openalex.org/W2056350427","https://openalex.org/W2067361460","https://openalex.org/W2069621781","https://openalex.org/W2072629018","https://openalex.org/W2082450384","https://openalex.org/W2093679494","https://openalex.org/W2099311517","https://openalex.org/W2102003398","https://openalex.org/W2110302732","https://openalex.org/W2110427390","https://openalex.org/W2131108989","https://openalex.org/W2171227298","https://openalex.org/W2285091035","https://openalex.org/W2323536210","https://openalex.org/W2324907227","https://openalex.org/W2326562505","https://openalex.org/W2328557404","https://openalex.org/W2342943161","https://openalex.org/W2565004122","https://openalex.org/W2616764790","https://openalex.org/W2914645391","https://openalex.org/W3206606417"],"related_works":["https://openalex.org/W4253356197","https://openalex.org/W2094759341","https://openalex.org/W1953621774","https://openalex.org/W2181873414","https://openalex.org/W3047825323","https://openalex.org/W2040569392","https://openalex.org/W2047850045","https://openalex.org/W2083682995","https://openalex.org/W23940252","https://openalex.org/W2026916494"],"abstract_inverted_index":{"The":[0,32,47,54],"structural":[1],"and":[2,57,66,74,90,101],"electronic":[3,99],"properties":[4],"of":[5,26,35,60,86,103,107],"the":[6,13,36,58,98,104,108],"pyrope":[7],"garnet":[8],"have":[9,43],"been":[10,30,44],"investigated":[11],"with":[12,52,82],"periodic":[14],"ab":[15],"initio":[16],"quantum":[17],"mechanical":[18],"program":[19],"CRYSTAL.":[20],"An":[21],"all-electron":[22],"extended":[23],"basis":[24],"set":[25],"gaussian-type":[27],"functions":[28],"has":[29],"used.":[31],"geometrical":[33],"parameters":[34],"unit":[37],"cell,":[38],"which":[39],"contains":[40],"80":[41],"atoms,":[42],"fully":[45],"optimized.":[46],"calculated":[48],"static":[49],"geometry":[50],"agrees":[51],"experiment.":[53],"bulk":[55],"modulus":[56],"enthalpy":[59],"formation":[61],"from":[62],"atoms":[63],"(binding":[64],"energy)":[65],"simple":[67],"oxides":[68],"(":[69],"-quartz)":[70],"are":[71,94],"also":[72],"evaluated":[73],"turn":[75],"out":[76],"to":[77],"be":[78],"in":[79],"good":[80],"agreement":[81],"experimental":[83],"results.":[84],"Densities":[85],"states,":[87],"charge-density":[88],"maps":[89],"Mulliken":[91],"population":[92],"data":[93],"used":[95],"for":[96],"discussing":[97],"structure":[100],"nature":[102],"different":[105],"bonds":[106],"system.":[109]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}
