{"id":"https://openalex.org/W4401077094","doi":"https://doi.org/10.1016/j.cpc.2024.109325","title":"Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions","display_name":"Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions","publication_year":2024,"publication_date":"2024-07-29","ids":{"openalex":"https://openalex.org/W4401077094","doi":"https://doi.org/10.1016/j.cpc.2024.109325"},"language":"en","primary_location":{"id":"doi:10.1016/j.cpc.2024.109325","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2024.109325","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.cpc.2024.109325","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091636015","display_name":"Hiroto Saito","orcid":"https://orcid.org/0009-0004-1453-713X"},"institutions":[{"id":"https://openalex.org/I201537933","display_name":"Tohoku University","ror":"https://ror.org/01dq60k83","country_code":"JP","type":"education","lineage":["https://openalex.org/I201537933"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Hiroto Saito","raw_affiliation_strings":["Department of Physics, Tohoku University, Aoba-ku, Sendai, 980-8578, Japan"],"raw_orcid":"https://orcid.org/0009-0004-1453-713X","affiliations":[{"raw_affiliation_string":"Department of Physics, Tohoku University, Aoba-ku, Sendai, 980-8578, Japan","institution_ids":["https://openalex.org/I201537933"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063377235","display_name":"Takashi Koretsune","orcid":"https://orcid.org/0000-0002-5334-0792"},"institutions":[{"id":"https://openalex.org/I201537933","display_name":"Tohoku University","ror":"https://ror.org/01dq60k83","country_code":"JP","type":"education","lineage":["https://openalex.org/I201537933"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Takashi Koretsune","raw_affiliation_strings":["Department of Physics, Tohoku University, Aoba-ku, Sendai, 980-8578, Japan"],"raw_orcid":"https://orcid.org/0000-0002-5334-0792","affiliations":[{"raw_affiliation_string":"Department of Physics, Tohoku University, Aoba-ku, Sendai, 980-8578, Japan","institution_ids":["https://openalex.org/I201537933"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5091636015"],"corresponding_institution_ids":["https://openalex.org/I201537933"],"apc_list":{"value":3670,"currency":"USD","value_usd":3670},"apc_paid":{"value":3670,"currency":"USD","value_usd":3670},"fwci":0.324,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.57485552,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"305","issue":null,"first_page":"109325","last_page":"109325"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10049","display_name":"Magnetic properties of thin films","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10049","display_name":"Magnetic properties of thin films","score":0.9998000264167786,"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/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.9969000220298767,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T10591","display_name":"Theoretical and Computational Physics","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/magnetocrystalline-anisotropy","display_name":"Magnetocrystalline anisotropy","score":0.9639685750007629},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.6873318552970886},{"id":"https://openalex.org/keywords/wannier-function","display_name":"Wannier function","score":0.6345663070678711},{"id":"https://openalex.org/keywords/symmetry","display_name":"Symmetry (geometry)","score":0.6297018527984619},{"id":"https://openalex.org/keywords/anisotropy","display_name":"Anisotropy","score":0.5639432072639465},{"id":"https://openalex.org/keywords/magnetization","display_name":"Magnetization","score":0.5417999625205994},{"id":"https://openalex.org/keywords/homogeneous-space","display_name":"Homogeneous space","score":0.5127742886543274},{"id":"https://openalex.org/keywords/magnetoresistance","display_name":"Magnetoresistance","score":0.4617493450641632},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4464499354362488},{"id":"https://openalex.org/keywords/spin","display_name":"Spin (aerodynamics)","score":0.42363616824150085},{"id":"https://openalex.org/keywords/magnetic-anisotropy","display_name":"Magnetic anisotropy","score":0.42286187410354614},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.19001421332359314},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.18812447786331177},{"id":"https://openalex.org/keywords/magnetic-field","display_name":"Magnetic field","score":0.1876918077468872},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1735127866268158}],"concepts":[{"id":"https://openalex.org/C56803174","wikidata":"https://www.wikidata.org/wiki/Q6731660","display_name":"Magnetocrystalline anisotropy","level":5,"score":0.9639685750007629},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6873318552970886},{"id":"https://openalex.org/C14022793","wikidata":"https://www.wikidata.org/wiki/Q1152058","display_name":"Wannier function","level":2,"score":0.6345663070678711},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.6297018527984619},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.5639432072639465},{"id":"https://openalex.org/C32546565","wikidata":"https://www.wikidata.org/wiki/Q856711","display_name":"Magnetization","level":3,"score":0.5417999625205994},{"id":"https://openalex.org/C96469262","wikidata":"https://www.wikidata.org/wiki/Q1324364","display_name":"Homogeneous space","level":2,"score":0.5127742886543274},{"id":"https://openalex.org/C117958382","wikidata":"https://www.wikidata.org/wiki/Q58347","display_name":"Magnetoresistance","level":3,"score":0.4617493450641632},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4464499354362488},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.42363616824150085},{"id":"https://openalex.org/C32938098","wikidata":"https://www.wikidata.org/wiki/Q918398","display_name":"Magnetic anisotropy","level":4,"score":0.42286187410354614},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.19001421332359314},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.18812447786331177},{"id":"https://openalex.org/C115260700","wikidata":"https://www.wikidata.org/wiki/Q11408","display_name":"Magnetic field","level":2,"score":0.1876918077468872},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1735127866268158},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.cpc.2024.109325","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2024.109325","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1016/j.cpc.2024.109325","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2024.109325","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8600000143051147,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1934239268","https://openalex.org/W1973779073","https://openalex.org/W1974794813","https://openalex.org/W1981079762","https://openalex.org/W1981368803","https://openalex.org/W1992018623","https://openalex.org/W1994922316","https://openalex.org/W2004039581","https://openalex.org/W2014188627","https://openalex.org/W2028675619","https://openalex.org/W2039433058","https://openalex.org/W2042938036","https://openalex.org/W2044998711","https://openalex.org/W2045715904","https://openalex.org/W2049764950","https://openalex.org/W2049807532","https://openalex.org/W2050609789","https://openalex.org/W2051427315","https://openalex.org/W2058190133","https://openalex.org/W2058636691","https://openalex.org/W2061346939","https://openalex.org/W2065270558","https://openalex.org/W2068377278","https://openalex.org/W2078463518","https://openalex.org/W2082639876","https://openalex.org/W2085033495","https://openalex.org/W2089028589","https://openalex.org/W2090732312","https://openalex.org/W2097261790","https://openalex.org/W2114104420","https://openalex.org/W2120145199","https://openalex.org/W2121448251","https://openalex.org/W2128712273","https://openalex.org/W2154356548","https://openalex.org/W2164805481","https://openalex.org/W2199935273","https://openalex.org/W2321108828","https://openalex.org/W2563070265","https://openalex.org/W2742177062","https://openalex.org/W2757803490","https://openalex.org/W2793113277","https://openalex.org/W2899074154","https://openalex.org/W2914584887","https://openalex.org/W2963608263","https://openalex.org/W2982683571","https://openalex.org/W3010114286","https://openalex.org/W3040394502","https://openalex.org/W3120075407","https://openalex.org/W4293007334","https://openalex.org/W4296799602","https://openalex.org/W4313530560","https://openalex.org/W4322154925","https://openalex.org/W4388024041","https://openalex.org/W4389118021"],"related_works":["https://openalex.org/W4232214086","https://openalex.org/W4247095907","https://openalex.org/W1992221871","https://openalex.org/W2086288345","https://openalex.org/W2988272746","https://openalex.org/W4319592858","https://openalex.org/W2004505631","https://openalex.org/W1587613702","https://openalex.org/W1968303542","https://openalex.org/W2076862592"],"abstract_inverted_index":{"Magnetocrystalline":[0],"anisotropy,":[1],"a":[2,27],"crucial":[3],"factor":[4],"in":[5,19],"magnetic":[6],"properties":[7],"and":[8,34,37,59,77],"applications":[9],"like":[10],"magnetoresistive":[11],"random-access":[12],"memory,":[13],"often":[14],"requires":[15],"extensive":[16],"k-point":[17,70],"mesh":[18,71],"first-principles":[20],"calculations.":[21],"In":[22],"this":[23,54],"study,":[24],"we":[25,61],"develop":[26],"Wannier":[28],"orbital":[29],"tight-binding":[30],"model":[31,46],"incorporating":[32],"crystal":[33],"spin":[35],"symmetries":[36],"utilize":[38],"time-reversal":[39],"symmetry":[40],"to":[41,56,88],"divide":[42],"magnetization":[43,78],"components.":[44],"This":[45],"enables":[47],"efficient":[48],"computation":[49],"of":[50,65,85,92],"magnetocrystalline":[51],"anisotropy.":[52],"Applying":[53],"method":[55],"L10":[57],"FePt":[58],"FeNi,":[60],"calculate":[62],"the":[63,66,83,86,89],"dependence":[64],"anisotropic":[67],"energy":[68,90],"on":[69],"size,":[72],"chemical":[73],"potential,":[74],"spin-orbit":[75],"interaction,":[76],"direction.":[79],"The":[80],"results":[81],"validate":[82],"practicality":[84],"models":[87],"order":[91],"100[\u03bceV/f.u.]":[93],"for":[94],"these":[95],"systems.":[96]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
