{"id":"https://openalex.org/W2062601594","doi":"https://doi.org/10.1002/jcc.23387","title":"<i>Ab initio</i> study of the high\u2010temperature phase transition in crystalline GeO<sub>2</sub>","display_name":"<i>Ab initio</i> study of the high\u2010temperature phase transition in crystalline GeO<sub>2</sub>","publication_year":2013,"publication_date":"2013-07-19","ids":{"openalex":"https://openalex.org/W2062601594","doi":"https://doi.org/10.1002/jcc.23387","mag":"2062601594","pmid":"https://pubmed.ncbi.nlm.nih.gov/23873721"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.23387","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23387","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055231928","display_name":"Volker L. Deringer","orcid":"https://orcid.org/0000-0001-6873-0278"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Volker L. Deringer","raw_affiliation_strings":["Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038686233","display_name":"Marck Lumeij","orcid":null},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Marck Lumeij","raw_affiliation_strings":["Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060681898","display_name":"Ralf P. Stoffel","orcid":"https://orcid.org/0000-0001-6743-3693"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralf P. Stoffel","raw_affiliation_strings":["Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066444330","display_name":"Richard Dronskowski","orcid":"https://orcid.org/0000-0002-1925-9624"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]},{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Richard Dronskowski","raw_affiliation_strings":["Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","JARA\u2010HPC RWTH Aachen University 52056 Aachen Germany","JARA-HPC, RWTH Aachen University, 52056 Aachen, Germany","Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"JARA\u2010HPC RWTH Aachen University 52056 Aachen Germany","institution_ids":["https://openalex.org/I887968799","https://openalex.org/I4210133912"]},{"raw_affiliation_string":"JARA-HPC, RWTH Aachen University, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5066444330"],"corresponding_institution_ids":["https://openalex.org/I4210133912","https://openalex.org/I887968799"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.2691,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":{"value":0.93483168,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"34","issue":"27","first_page":"2320","last_page":"2326"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.9998999834060669,"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":0.9998999834060669,"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/T10097","display_name":"Luminescence Properties of Advanced Materials","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12557","display_name":"Inorganic Chemistry and Materials","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/thermochemistry","display_name":"Thermochemistry","score":0.7983481884002686},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7142795920372009},{"id":"https://openalex.org/keywords/valence","display_name":"Valence (chemistry)","score":0.5713987946510315},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5697495341300964},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5606868267059326},{"id":"https://openalex.org/keywords/germanium","display_name":"Germanium","score":0.5396615862846375},{"id":"https://openalex.org/keywords/phase-transition","display_name":"Phase transition","score":0.49638158082962036},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.4428943991661072},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4220895767211914},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4195903539657593},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3793927729129791},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16829103231430054},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.09784483909606934}],"concepts":[{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.7983481884002686},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7142795920372009},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.5713987946510315},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5697495341300964},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5606868267059326},{"id":"https://openalex.org/C550623735","wikidata":"https://www.wikidata.org/wiki/Q867","display_name":"Germanium","level":3,"score":0.5396615862846375},{"id":"https://openalex.org/C149288129","wikidata":"https://www.wikidata.org/wiki/Q185357","display_name":"Phase transition","level":2,"score":0.49638158082962036},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4428943991661072},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4220895767211914},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4195903539657593},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3793927729129791},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16829103231430054},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.09784483909606934},{"id":"https://openalex.org/C544956773","wikidata":"https://www.wikidata.org/wiki/Q670","display_name":"Silicon","level":2,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.23387","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23387","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:23873721","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23873721","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322572","display_name":"Studienstiftung des Deutschen Volkes","ror":"https://ror.org/05xwwfy96"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1967137582","https://openalex.org/W1970127494","https://openalex.org/W1970654820","https://openalex.org/W1971492449","https://openalex.org/W1975581173","https://openalex.org/W1976086910","https://openalex.org/W1979300249","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1982133696","https://openalex.org/W1982183566","https://openalex.org/W1984916838","https://openalex.org/W1991432121","https://openalex.org/W1998092895","https://openalex.org/W1999591678","https://openalex.org/W1999906506","https://openalex.org/W2001606024","https://openalex.org/W2007395042","https://openalex.org/W2014945612","https://openalex.org/W2015868136","https://openalex.org/W2024369572","https://openalex.org/W2034701021","https://openalex.org/W2036113194","https://openalex.org/W2040767443","https://openalex.org/W2041044775","https://openalex.org/W2048834666","https://openalex.org/W2051642284","https://openalex.org/W2052637367","https://openalex.org/W2053762569","https://openalex.org/W2055794073","https://openalex.org/W2067519582","https://openalex.org/W2068818572","https://openalex.org/W2079105963","https://openalex.org/W2081217055","https://openalex.org/W2083222334","https://openalex.org/W2087413017","https://openalex.org/W2089347130","https://openalex.org/W2095106116","https://openalex.org/W2100472002","https://openalex.org/W2108167034","https://openalex.org/W2113963782","https://openalex.org/W2165612829","https://openalex.org/W2313037047","https://openalex.org/W2317882297","https://openalex.org/W2321873683","https://openalex.org/W2329498429","https://openalex.org/W2332294414","https://openalex.org/W2404128708","https://openalex.org/W2482486218","https://openalex.org/W2951831124"],"related_works":["https://openalex.org/W2001199058","https://openalex.org/W2071676860","https://openalex.org/W2063391978","https://openalex.org/W800251536","https://openalex.org/W2595508481","https://openalex.org/W4287877216","https://openalex.org/W2065301963","https://openalex.org/W240981405","https://openalex.org/W1995432846","https://openalex.org/W2025274054"],"abstract_inverted_index":{"Germanium":[0],"dioxide":[1],"(GeO2":[2],")":[3],"takes":[4],"two":[5],"forms":[6],"at":[7,26],"ambient":[8],"pressure:":[9],"a":[10,16,127],"thermodynamically":[11],"stable":[12],"rutile-type":[13],"structure":[14],"and":[15,33,42,75,79,112,135],"high-temperature":[17],"quartz-type":[18],"polymorph.":[19],"Here,":[20],"we":[21],"investigate":[22],"the":[23,47,50,59,63,90,99,110],"phase":[24,67],"stability":[25],"finite":[27],"temperatures":[28],"by":[29],"ab":[30,139],"initio":[31,140],"phonon":[32],"thermochemical":[34,86],"computations.":[35],"We":[36],"use":[37],"gradient-corrected":[38],"density-functional":[39],"theory":[40],"(PBE-GGA)":[41],"pay":[43],"particular":[44],"attention":[45],"to":[46,58,62],"modeling":[48],"of":[49,94,137],"\"semicore\"":[51],"germanium":[52],"3d":[53],"orbitals":[54],"(ascribing":[55],"them":[56],"either":[57],"core":[60],"or":[61],"valence":[64],"region).":[65],"The":[66],"transition":[68,101],"is":[69,126],"predicted":[70,100],"correctly":[71],"in":[72,82],"both":[73,133],"cases,":[74],"computed":[76,91],"heat":[77],"capacities":[78],"entropies":[80],"are":[81],"excellent":[83],"agreement":[84],"with":[85],"database":[87],"values.":[88],"Nonetheless,":[89],"formation":[92],"energies":[93],"\u03b1-quartz-type":[95],"GeO2":[96,125],"(and,":[97],"consequently,":[98],"temperatures)":[102],"differ":[103],"significantly":[104],"depending":[105],"on":[106],"theoretical":[107],"method.":[108],"Remarkably,":[109],"simpler":[111],"cheaper":[113],"computational":[114],"approach":[115],"produces":[116],"seemingly":[117],"better":[118],"results,":[119],"not":[120],"worse.":[121],"In":[122],"our":[123],"opinion,":[124],"nice":[128],"test":[129],"case":[130],"that":[131],"illustrates":[132],"possibilities":[134],"limitations":[136],"modern":[138],"thermochemistry.":[141]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
