{"id":"https://openalex.org/W2003409573","doi":"https://doi.org/10.1007/s00894-011-1331-x","title":"Structural, electronic, and elastic properties of K-As compounds: a first principles study","display_name":"Structural, electronic, and elastic properties of K-As compounds: a first principles study","publication_year":2011,"publication_date":"2011-12-29","ids":{"openalex":"https://openalex.org/W2003409573","doi":"https://doi.org/10.1007/s00894-011-1331-x","mag":"2003409573","pmid":"https://pubmed.ncbi.nlm.nih.gov/22207041"},"language":"en","primary_location":{"id":"doi:10.1007/s00894-011-1331-x","doi":"https://doi.org/10.1007/s00894-011-1331-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-011-1331-x","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Modeling","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5003333649","display_name":"Havva Bogaz Ozisik","orcid":"https://orcid.org/0000-0002-8886-9151","observed_orcids":["https://orcid.org/0000-0002-8886-9151"]},"institutions":[{"id":"https://openalex.org/I121596126","display_name":"Aksaray University","ror":"https://ror.org/026db3d50","country_code":"TR","type":"education","lineage":["https://openalex.org/I121596126"]},{"id":"https://openalex.org/I95634034","display_name":"Gazi University","ror":"https://ror.org/054xkpr46","country_code":"TR","type":"education","lineage":["https://openalex.org/I95634034"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Havva Bogaz Ozisik","raw_affiliation_strings":["Faculty of Science, Physics Department, Gazi University, 06500 Ankara, Turkey. havvabogaz@gmail.com","Aksaray University","Gazi University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Science, Physics Department, Gazi University, 06500 Ankara, Turkey. havvabogaz@gmail.com","institution_ids":["https://openalex.org/I95634034"]},{"raw_affiliation_string":"Aksaray University","institution_ids":["https://openalex.org/I121596126"]},{"raw_affiliation_string":"Gazi University","institution_ids":["https://openalex.org/I95634034"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055054716","display_name":"Kemal Colakoglu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I95634034","display_name":"Gazi University","ror":"https://ror.org/054xkpr46","country_code":"TR","type":"education","lineage":["https://openalex.org/I95634034"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Kemal Colakoglu","raw_affiliation_strings":["Faculty of Science, Physics Department, Gazi University, 06500, Ankara, Turkey","Gazi Un\u0131versity"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Science, Physics Department, Gazi University, 06500, Ankara, Turkey","institution_ids":["https://openalex.org/I95634034"]},{"raw_affiliation_string":"Gazi Un\u0131versity","institution_ids":["https://openalex.org/I95634034"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041591442","display_name":"E. Delig\u00f6z","orcid":"https://orcid.org/0000-0001-6289-9320","observed_orcids":["https://orcid.org/0000-0001-6289-9320"]},"institutions":[{"id":"https://openalex.org/I121596126","display_name":"Aksaray University","ror":"https://ror.org/026db3d50","country_code":"TR","type":"education","lineage":["https://openalex.org/I121596126"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Engin Deligoz","raw_affiliation_strings":["Faculty of Arts and Science, Physics Department, Aksaray University, 68100, Aksaray, Turkey","Aksaray University;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Arts and Science, Physics Department, Aksaray University, 68100, Aksaray, Turkey","institution_ids":["https://openalex.org/I121596126"]},{"raw_affiliation_string":"Aksaray University;","institution_ids":["https://openalex.org/I121596126"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019567334","display_name":"Hac\u0131 \u00d6z\u0131\u015f\u0131k","orcid":"https://orcid.org/0000-0002-4011-1720","observed_orcids":["https://orcid.org/0000-0002-4011-1720"]},"institutions":[{"id":"https://openalex.org/I121596126","display_name":"Aksaray University","ror":"https://ror.org/026db3d50","country_code":"TR","type":"education","lineage":["https://openalex.org/I121596126"]},{"id":"https://openalex.org/I95634034","display_name":"Gazi University","ror":"https://ror.org/054xkpr46","country_code":"TR","type":"education","lineage":["https://openalex.org/I95634034"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Haci Ozisik","raw_affiliation_strings":["Faculty of Science, Physics Department, Gazi University, 06500 Ankara, Turkey. havvabogaz@gmail.com","Aksaray University;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Science, Physics Department, Gazi University, 06500 Ankara, Turkey. havvabogaz@gmail.com","institution_ids":["https://openalex.org/I95634034"]},{"raw_affiliation_string":"Aksaray University;","institution_ids":["https://openalex.org/I121596126"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5003333649"],"corresponding_institution_ids":["https://openalex.org/I121596126","https://openalex.org/I95634034"],"apc_list":{"value":4290,"currency":"USD","value_usd":4290},"apc_paid":null,"fwci":0.2772,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.50126242,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"18","issue":"7","first_page":"3101","last_page":"3112"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.2093999981880188,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.2093999981880188,"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/T10413","display_name":"High-pressure geophysics and materials","score":0.2087000012397766,"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/T11100","display_name":"Intermetallics and Advanced Alloy Properties","score":0.0940999984741211,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ka","display_name":"ka","score":0.3140000104904175},{"id":"https://openalex.org/keywords/elastic-constants","display_name":"elastic constants","score":0.5370000004768372},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.9210000038146973},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.7590000033378601},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.7699999809265137},{"id":"https://openalex.org/keywords/equation-of-state","display_name":"equation of state","score":0.8370000123977661},{"id":"https://openalex.org/keywords/phase-transition-pressure","display_name":"phase transition pressure","score":0.8859999775886536},{"id":"https://openalex.org/keywords/cohesive-energy","display_name":"cohesive energy","score":0.7129999995231628},{"id":"https://openalex.org/keywords/formation-energy","display_name":"formation energy","score":0.9190000295639038},{"id":"https://openalex.org/keywords/shear-wave-anisotropy","display_name":"shear wave anisotropy","score":0.7879999876022339},{"id":"https://openalex.org/keywords/debye-temperature","display_name":"Debye temperature","score":0.8740000128746033},{"id":"https://openalex.org/keywords/sound-velocity","display_name":"sound velocity","score":0.5609999895095825},{"id":"https://openalex.org/keywords/young-s-modulus","display_name":"Young's modulus","score":0.7559999823570251},{"id":"https://openalex.org/keywords/shear-modulus","display_name":"shear modulus","score":0.8980000019073486},{"id":"https://openalex.org/keywords/poisson-s-ratio","display_name":"Poisson's ratio","score":0.9940000176429749}],"concepts":[{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.7773142457008362},{"id":"https://openalex.org/C41279357","wikidata":"https://www.wikidata.org/wiki/Q461466","display_name":"Shear modulus","level":2,"score":0.7341710329055786},{"id":"https://openalex.org/C25376523","wikidata":"https://www.wikidata.org/wiki/Q1151031","display_name":"Debye model","level":2,"score":0.6350953578948975},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.5310250520706177},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5195046663284302},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4650868773460388},{"id":"https://openalex.org/C149505630","wikidata":"https://www.wikidata.org/wiki/Q190453","display_name":"Poisson's ratio","level":3,"score":0.4365265965461731},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.43505728244781494},{"id":"https://openalex.org/C43486711","wikidata":"https://www.wikidata.org/wiki/Q192005","display_name":"Elastic modulus","level":2,"score":0.4312071204185486},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3602690100669861},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29762721061706543},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.22744590044021606},{"id":"https://openalex.org/C100906024","wikidata":"https://www.wikidata.org/wiki/Q205692","display_name":"Poisson distribution","level":2,"score":0.19429117441177368},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.15391254425048828},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13803398609161377},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001151","descriptor_name":"Arsenic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004581","descriptor_name":"Electronics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008672","descriptor_name":"Metals, Alkali","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011188","descriptor_name":"Potassium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D044367","descriptor_name":"Phase Transition","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s00894-011-1331-x","doi":"https://doi.org/10.1007/s00894-011-1331-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-011-1331-x","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Modeling","raw_type":"journal-article"},{"id":"pmid:22207041","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22207041","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,"listed_in":[],"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 molecular modeling","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1489314471","https://openalex.org/W1535244196","https://openalex.org/W1560082024","https://openalex.org/W1739245619","https://openalex.org/W1964712320","https://openalex.org/W1970127494","https://openalex.org/W1970824881","https://openalex.org/W1977351779","https://openalex.org/W1978626903","https://openalex.org/W1978707757","https://openalex.org/W1978835892","https://openalex.org/W1979544533","https://openalex.org/W1981008722","https://openalex.org/W1981368803","https://openalex.org/W1984003326","https://openalex.org/W1988807145","https://openalex.org/W1999868841","https://openalex.org/W2004768436","https://openalex.org/W2007395042","https://openalex.org/W2014799552","https://openalex.org/W2036263397","https://openalex.org/W2041524705","https://openalex.org/W2042001393","https://openalex.org/W2045383069","https://openalex.org/W2049642407","https://openalex.org/W2053882219","https://openalex.org/W2056435114","https://openalex.org/W2064217685","https://openalex.org/W2065512757","https://openalex.org/W2069659394","https://openalex.org/W2073531811","https://openalex.org/W2077451629","https://openalex.org/W2078607542","https://openalex.org/W2079105963","https://openalex.org/W2079463264","https://openalex.org/W2083222334","https://openalex.org/W2085401036","https://openalex.org/W2085943376","https://openalex.org/W2095480116","https://openalex.org/W2147699377","https://openalex.org/W2323631035","https://openalex.org/W2328677649","https://openalex.org/W2748964030","https://openalex.org/W2885619800","https://openalex.org/W2951114442","https://openalex.org/W2953204460","https://openalex.org/W3173982361","https://openalex.org/W4239999356"],"related_works":["https://openalex.org/W2065512757","https://openalex.org/W1515237099","https://openalex.org/W2326766217","https://openalex.org/W2996813205","https://openalex.org/W2063220343","https://openalex.org/W2009986707","https://openalex.org/W7084118650","https://openalex.org/W1992336732","https://openalex.org/W2112493012","https://openalex.org/W2147001292"],"abstract_inverted_index":null,"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
