{"doi":"10.1088/1361-648x/ab4015","title":"First-principles study of thermoelectric properties of Li-based Nowotony–Juza phases","abstract":"<jats:title>Abstract</jats:title>\n                  <jats:p>\n                    We investigated the cubic–hexagonal phase transition and its effect on thermoelectric performance in Li-based Nowotny–Juza phases LiZn\n                    <jats:italic>X</jats:italic>\n                    (\n                    <jats:italic>X</jats:italic>\n                      =  N, P, As, Sb, and Bi). Interestingly, other than LiZnSb, the cubic LiZnBi is found to be energetically more favorable than the hitherto reported hexagonal phase. The hexagonal phases of reported cubic LiZnP and LiZnAs are likely to be stabilized by pressure-hydrostatic pressure can be aided by internal pressure. We find that while power factor values are much improved in the proposed hexagonal phases, the values in cubic phases are also impressive. We also determine conservative estimates of the figure of merit. The\n                    <jats:italic>ZT</jats:italic>\n                    values of cubic and hexagonal LiZnSb at 700 K are 1.27 and 1.95, respectively. Other promising values are 1.96 and 1.49 at 700 K of hexagonal\n                    <jats:italic>n</jats:italic>\n                    -type LiZnP and LiZnAs, respectively. Overall, our findings suggest the good thermoelectric potential of Nowotny–Juza phases.\n                  </jats:p>","journal":"Journal of Physics: Condensed Matter","year":2019,"id":28470,"datarank":0.6707790664715301,"base_score":2.772588722239781,"endowment":2.772588722239781,"self_citation_contribution":0.41588830833596724,"citation_network_contribution":0.25489075813556283,"self_endowment_contribution":0.41588830833596724,"citer_contribution":0.25489075813556283,"corpus_percentile":null,"corpus_rank":null,"citation_count":15,"citer_count":12,"citers_with_citation_signal":12,"citers_with_endowment":12,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":159375,"name":"Mohd Zeeshan","orcid":null,"position":1,"is_corresponding":false},{"id":159376,"name":"Shambhawi Pandey","orcid":"0000-0002-1489-4565","position":2,"is_corresponding":false},{"id":159377,"name":"Rakshanda Dhawan","orcid":null,"position":3,"is_corresponding":false},{"id":159378,"name":"Harish K Singh","orcid":null,"position":4,"is_corresponding":false},{"id":159379,"name":"Jeroen van den Brink","orcid":null,"position":5,"is_corresponding":false},{"id":159380,"name":"Hem C Kandpal","orcid":"0000-0002-7378-9554","position":6,"is_corresponding":false},{"id":159374,"name":"Uday Chopra","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":2.772588722239781,"endowment":2.772588722239781,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"31470439","pmcid":null,"openalex_id":"https://openalex.org/W2970100094","authors":[],"funders":[],"total_grants":0,"fwci":0.4588,"citation_percentile":0.57912528,"influential_citations":0,"citation_trend":[{"year":2019,"count":1},{"year":2020,"count":1},{"year":2021,"count":2},{"year":2022,"count":1},{"year":2023,"count":2},{"year":2024,"count":4},{"year":2025,"count":4}],"oa_status":"closed","license":"https://iopscience.iop.org/info/page/text-and-data-mining","oa_locations":[{"url":"http://iopscience.iop.org/article/10.1088/1361-648X/ab4015","host_type":"publisher"},{"url":"http://iopscience.iop.org/article/10.1088/1361-648X/ab4015/pdf","host_type":"publisher"},{"url":"https://iopscience.iop.org/article/10.1088/1361-648X/ab4015/pdf","host_type":"publisher"},{"url":"https://iopscience.iop.org/article/10.1088/1361-648X/ab4015","host_type":"publisher"},{"url":"https://doi.org/10.1088/1361-648x/ab4015","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/31470439","host_type":"repository"}],"fields_of_study":["Advanced Thermoelectric Materials and Devices","Thermal Expansion and Ionic Conductivity","Heusler alloys: electronic and magnetic properties","Materials Science","Medicine","Physics"],"mesh_terms":[],"keywords":["Hexagonal crystal system","Thermoelectric effect","Hydrostatic pressure","Hexagonal phase","Materials science","Figure of merit","Seebeck coefficient","Phase (matter)","Hydrostatic equilibrium","Condensed matter physics","Thermoelectric materials","Thermodynamics","Crystallography","Chemistry","Physics","Optoelectronics"],"sdg_mappings":[],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-08T21:31:48.286739Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}