{"id":"https://openalex.org/W2942749476","doi":"https://doi.org/10.1039/c9ra01573f","title":"Thermoelectric and vibrational properties of Be 2 C, BeMgC and Mg 2 C using first-principles method","display_name":"Thermoelectric and vibrational properties of Be 2 C, BeMgC and Mg 2 C using first-principles method","publication_year":2019,"publication_date":"2019-01-01","ids":{"openalex":"https://openalex.org/W2942749476","doi":"https://doi.org/10.1039/c9ra01573f","mag":"2942749476","pmid":"https://pubmed.ncbi.nlm.nih.gov/35519564","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/9063862"},"language":"en","primary_location":{"id":"doi:10.1039/c9ra01573f","doi":"https://doi.org/10.1039/c9ra01573f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/c9ra01573f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2019/ra/c9ra01573f","source":{"id":"https://openalex.org/S2481244646","display_name":"RSC Advances","issn_l":"2046-2069","issn":["2046-2069"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Advances","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://pubs.rsc.org/en/content/articlepdf/2019/ra/c9ra01573f","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5006452969","display_name":"Vijay Maurya","orcid":"https://orcid.org/0000-0001-5373-6220","observed_orcids":["https://orcid.org/0000-0001-5373-6220"]},"institutions":[{"id":"https://openalex.org/I43218427","display_name":"Mohanlal Sukhadia University","ror":"https://ror.org/00z10e966","country_code":"IN","type":"education","lineage":["https://openalex.org/I43218427"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"V. Maurya","raw_affiliation_strings":["Department of Physics","India","Mohan Lal Sukhadia University","Udaipur-313001","Department of Physics, Mohan Lal Sukhadia University, Udaipur-313001, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics","institution_ids":[]},{"raw_affiliation_string":"India","institution_ids":[]},{"raw_affiliation_string":"Mohan Lal Sukhadia University","institution_ids":["https://openalex.org/I43218427"]},{"raw_affiliation_string":"Udaipur-313001","institution_ids":[]},{"raw_affiliation_string":"Department of Physics, Mohan Lal Sukhadia University, Udaipur-313001, India","institution_ids":["https://openalex.org/I43218427"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078909708","display_name":"Uttam Paliwal","orcid":"https://orcid.org/0000-0002-4207-2569","observed_orcids":["https://orcid.org/0000-0002-4207-2569"]},"institutions":[{"id":"https://openalex.org/I59100879","display_name":"Jai Narain Vyas University","ror":"https://ror.org/03qnpty21","country_code":"IN","type":"education","lineage":["https://openalex.org/I59100879"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"U. Paliwal","raw_affiliation_strings":["Department of Physics","India","Jai Narain Vyas University","Jodhpur-342011","Department of Physics, Jai Narain Vyas University, Jodhpur-342011, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics","institution_ids":[]},{"raw_affiliation_string":"India","institution_ids":[]},{"raw_affiliation_string":"Jai Narain Vyas University","institution_ids":["https://openalex.org/I59100879"]},{"raw_affiliation_string":"Jodhpur-342011","institution_ids":[]},{"raw_affiliation_string":"Department of Physics, Jai Narain Vyas University, Jodhpur-342011, India","institution_ids":["https://openalex.org/I59100879"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015653495","display_name":"G. Sharma","orcid":"https://orcid.org/0000-0003-2960-5313","observed_orcids":["https://orcid.org/0000-0003-2960-5313"]},"institutions":[{"id":"https://openalex.org/I200561399","display_name":"University of Kota","ror":"https://ror.org/04r5d0y92","country_code":"IN","type":"education","lineage":["https://openalex.org/I200561399"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"G. Sharma","raw_affiliation_strings":["Department of Pure & Applied Physics","India","Kota-324005","University of Kota","Department of Pure & Applied Physics, University of Kota, Kota-324005, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pure & Applied Physics","institution_ids":[]},{"raw_affiliation_string":"India","institution_ids":[]},{"raw_affiliation_string":"Kota-324005","institution_ids":[]},{"raw_affiliation_string":"University of Kota","institution_ids":["https://openalex.org/I200561399"]},{"raw_affiliation_string":"Department of Pure & Applied Physics, University of Kota, Kota-324005, India","institution_ids":["https://openalex.org/I200561399"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005032885","display_name":"K. B. Joshi","orcid":"https://orcid.org/0000-0002-6415-8320","observed_orcids":["https://orcid.org/0000-0002-6415-8320"]},"institutions":[{"id":"https://openalex.org/I43218427","display_name":"Mohanlal Sukhadia University","ror":"https://ror.org/00z10e966","country_code":"IN","type":"education","lineage":["https://openalex.org/I43218427"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"K. B. Joshi","raw_affiliation_strings":["Department of Physics","India","Mohan Lal Sukhadia University","Udaipur-313001","Department of Physics, Mohan Lal Sukhadia University, Udaipur-313001, India"],"raw_orcid":"https://orcid.org/0000-0002-6415-8320","affiliations":[{"raw_affiliation_string":"Department of Physics","institution_ids":[]},{"raw_affiliation_string":"India","institution_ids":[]},{"raw_affiliation_string":"Mohan Lal Sukhadia University","institution_ids":["https://openalex.org/I43218427"]},{"raw_affiliation_string":"Udaipur-313001","institution_ids":[]},{"raw_affiliation_string":"Department of Physics, Mohan Lal Sukhadia University, Udaipur-313001, India","institution_ids":["https://openalex.org/I43218427"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5005032885"],"corresponding_institution_ids":["https://openalex.org/I43218427"],"apc_list":{"value":850,"currency":"GBP","value_usd":1042},"apc_paid":{"value":850,"currency":"GBP","value_usd":1042},"fwci":0.5934,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.56972133,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"9","issue":"24","first_page":"13515","last_page":"13526"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.9916999936103821,"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/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.9916999936103821,"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/T11277","display_name":"Thermal properties of materials","score":0.00279999990016222,"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/T12875","display_name":"Thermal Expansion and Ionic Conductivity","score":0.0007999999797903001,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/thermoelectric-properties","display_name":"thermoelectric properties","score":0.9539999961853027},{"id":"https://openalex.org/keywords/beryllium-carbide","display_name":"beryllium carbide","score":0.8600000143051147},{"id":"https://openalex.org/keywords/magnesium-carbide","display_name":"magnesium carbide","score":0.9940000176429749},{"id":"https://openalex.org/keywords/antifluorite-structure","display_name":"antifluorite structure","score":0.7549999952316284},{"id":"https://openalex.org/keywords/seebeck-coefficient","display_name":"Seebeck coefficient","score":0.9750000238418579},{"id":"https://openalex.org/keywords/electronic-thermal-conductivity","display_name":"electronic thermal conductivity","score":0.9819999933242798},{"id":"https://openalex.org/keywords/power-factor","display_name":"power factor","score":0.9959999918937683},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.8460000157356262},{"id":"https://openalex.org/keywords/hessian-matrix","display_name":"Hessian matrix","score":0.7720000147819519},{"id":"https://openalex.org/keywords/dielectric-constant","display_name":"dielectric constant","score":0.8889999985694885},{"id":"https://openalex.org/keywords/born-effective-charges","display_name":"Born effective charges","score":0.9980000257492065},{"id":"https://openalex.org/keywords/lo-to-splitting","display_name":"LO-TO splitting","score":0.703000009059906},{"id":"https://openalex.org/keywords/transport-properties","display_name":"transport properties","score":0.44699999690055847}],"concepts":[{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.7500011920928955},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.47062256932258606},{"id":"https://openalex.org/C207365445","wikidata":"https://www.wikidata.org/wiki/Q15020929","display_name":"Thermoelectric materials","level":3,"score":0.4215278923511505},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.4213883578777313},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36151331663131714},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.3522542417049408},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3245093822479248},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2616075277328491},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2250029444694519},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10603374242782593}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1039/c9ra01573f","doi":"https://doi.org/10.1039/c9ra01573f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/c9ra01573f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2019/ra/c9ra01573f","source":{"id":"https://openalex.org/S2481244646","display_name":"RSC Advances","issn_l":"2046-2069","issn":["2046-2069"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Advances","raw_type":"journal-article"},{"id":"pmid:35519564","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35519564","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":"RSC advances","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9063862","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC9063862/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Adv","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1039/c9ra01573f","doi":"https://doi.org/10.1039/c9ra01573f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/c9ra01573f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2019/ra/c9ra01573f","source":{"id":"https://openalex.org/S2481244646","display_name":"RSC Advances","issn_l":"2046-2069","issn":["2046-2069"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Advances","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2790938177","display_name":null,"funder_award_id":"F23-1/2014-15(BSR)/7-123/2007/BSR","funder_id":"https://openalex.org/F4320320767","funder_display_name":"University Grants Commission"}],"funders":[{"id":"https://openalex.org/F4320320767","display_name":"University Grants Commission","ror":"https://ror.org/04p800546"},{"id":"https://openalex.org/F4320323329","display_name":"Universit\u00e9 de Li\u00e8ge","ror":"https://ror.org/00afp2z80"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2942749476.pdf","grobid_xml":"https://content.openalex.org/works/W2942749476.grobid-xml"},"referenced_works_count":62,"referenced_works":["https://openalex.org/W336365082","https://openalex.org/W1484016955","https://openalex.org/W1644309230","https://openalex.org/W1655477965","https://openalex.org/W1943665631","https://openalex.org/W1981368803","https://openalex.org/W1982879769","https://openalex.org/W1987684779","https://openalex.org/W1988422369","https://openalex.org/W1994130623","https://openalex.org/W1998406022","https://openalex.org/W2005596689","https://openalex.org/W2006559529","https://openalex.org/W2007016642","https://openalex.org/W2010305471","https://openalex.org/W2010714425","https://openalex.org/W2017419190","https://openalex.org/W2027828014","https://openalex.org/W2027970326","https://openalex.org/W2030860057","https://openalex.org/W2032537031","https://openalex.org/W2035736396","https://openalex.org/W2052637367","https://openalex.org/W2056600673","https://openalex.org/W2059927111","https://openalex.org/W2061082900","https://openalex.org/W2061098915","https://openalex.org/W2065501999","https://openalex.org/W2065832194","https://openalex.org/W2067494594","https://openalex.org/W2068274298","https://openalex.org/W2074350820","https://openalex.org/W2075199614","https://openalex.org/W2092925808","https://openalex.org/W2100048524","https://openalex.org/W2115285535","https://openalex.org/W2117531423","https://openalex.org/W2130164120","https://openalex.org/W2134860247","https://openalex.org/W2159813862","https://openalex.org/W2160915655","https://openalex.org/W2173071370","https://openalex.org/W2294488406","https://openalex.org/W2322850719","https://openalex.org/W2336328075","https://openalex.org/W2337461631","https://openalex.org/W2396991172","https://openalex.org/W2402426482","https://openalex.org/W2477340078","https://openalex.org/W2485782400","https://openalex.org/W2611806376","https://openalex.org/W2769383455","https://openalex.org/W2778086665","https://openalex.org/W2811047282","https://openalex.org/W2890693895","https://openalex.org/W2900762927","https://openalex.org/W2950873748","https://openalex.org/W2964172108","https://openalex.org/W3036503041","https://openalex.org/W4232180998","https://openalex.org/W4238396793","https://openalex.org/W4238794194"],"related_works":["https://openalex.org/W2477340078","https://openalex.org/W3011186228","https://openalex.org/W2939904807","https://openalex.org/W4285763077","https://openalex.org/W4288060998","https://openalex.org/W4223995213","https://openalex.org/W4282569918","https://openalex.org/W4210380381","https://openalex.org/W4417066157","https://openalex.org/W7084667170"],"abstract_inverted_index":{"C,":[0],"and":[1,12,90,103,118],"the":[2,13,19,26,32,46,56,67,71,79,84,100,111,116],"BeMgC":[3],"mixed":[4],"crystal.":[5],"The":[6,38,52],"Seebeck":[7],"coefficient,":[8],"electronic":[9,27],"thermal":[10],"conductivity":[11],"power":[14],"factor":[15],"are":[16,22,60,94,108],"calculated.":[17],"Further,":[18],"transport":[20],"coefficients":[21],"linked":[23],"to":[24,30,44,75,96],"find":[25,97],"fitness":[28],"function":[29],"compare":[31],"performance":[33],"with":[34,73,110],"other":[35,50],"thermoelectric":[36,47],"materials.":[37,51],"procedure":[39],"can":[40],"also":[41],"be":[42],"applied":[43],"study":[45],"properties":[48],"of":[49,70],"vibrational":[53],"frequencies":[54],"at":[55],"Brillouin":[57],"zone":[58],"centre":[59],"calculated":[61,95],"generating":[62],"a":[63,119],"Hessian":[64],"matrix":[65],"from":[66],"analytical":[68],"gradients":[69],"energy":[72],"respect":[74],"atomic":[76],"coordinates":[77],"in":[78,99,115,125],"three":[80],"antifluorite":[81],"crystals.":[82],"Moreover,":[83],"static,":[85],"high":[86],"frequency":[87],"dielectric":[88],"constants":[89],"Born":[91],"effective":[92],"charges":[93],"splitting":[98],"longitudinal":[101],"optic":[102,105],"transverse":[104],"modes.":[106],"Results":[107],"compared":[109],"data":[112],"wherever":[113],"available":[114],"literature":[117],"very":[120],"good":[121],"agreement":[122],"is":[123],"found":[124],"most":[126],"cases.":[127]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2019-05-09T00:00:00"}