{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T08:57:00Z","timestamp":1785315420163,"version":"3.55.0"},"reference-count":58,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2023,6,28]],"date-time":"2023-06-28T00:00:00Z","timestamp":1687910400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>Many theoretical models of iron-based superconductors (IBSC) have been proposed, but the superconducting transition temperature (Tc) calculations based on these models are usually missing. We have chosen two models of iron-based superconductors from the literature and computed the Tc values accordingly; recently two models have been announced which suggest that the superconducting electron concentration involved in the pairing mechanism of iron-based superconductors may have been underestimated and that the antiferromagnetism and the induced xy potential may even have a dramatic amplification effect on electron\u2013phonon coupling. We use bulk FeSe, LiFeAs and NaFeAs data to calculate the Tc based on these models and test if the combined model can predict the superconducting transition temperature (Tc) of the nanostructured FeSe monolayer well. To substantiate the recently announced xy potential in the literature, we create a two-channel model to separately superimpose the dynamics of the electron in the upper and lower tetrahedral plane. The results of our two-channel model support the literature data. While scientists are still searching for a universal DFT functional that can describe the pairing mechanism of all iron-based superconductors, we base our model on the ARPES data to propose an empirical combination of a DFT functional for revising the electron\u2013phonon scattering matrix in the superconducting state, which ensures that all electrons involved in iron-based superconductivity are included in the computation. Our computational model takes into account this amplifying effect of antiferromagnetism and the correction of the electron\u2013phonon scattering matrix, together with the abnormal soft out-of-plane lattice vibration of the layered structure. This allows us to calculate theoretical Tc values of LiFeAs, NaFeAs and FeSe as a function of pressure that correspond reasonably well to the experimental values. More importantly, by taking into account the interfacial effect between an FeSe monolayer and its SrTiO3 substrate as an additional gain factor, our calculated Tc value is up to 91 K and provides evidence that the strong Tc enhancement recently observed in such monolayers with Tc reaching 100 K may be contributed from the electrons within the ARPES range.<\/jats:p>","DOI":"10.3390\/ma16134674","type":"journal-article","created":{"date-parts":[[2023,6,29]],"date-time":"2023-06-29T01:15:47Z","timestamp":1688001347000},"page":"4674","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Preliminary Tc Calculations for Iron-Based Superconductivity in NaFeAs, LiFeAs, FeSe and Nanostructured FeSe\/SrTiO3 Superconductors"],"prefix":"10.3390","volume":"16","author":[{"given":"Chi Ho","family":"Wong","sequence":"first","affiliation":[{"name":"Department of Physics, Hong Kong University of Science and Technology, Hong Kong, China"},{"name":"Department of Industrial and Systems Engineering, The Hong Kong Polytechnic University, Hong Kong, China"},{"name":"Research Institute for Advanced Manufacturing, The Hong Kong Polytechnic University, Hong Kong, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rolf","family":"Lortz","sequence":"additional","affiliation":[{"name":"Department of Physics, Hong Kong University of Science and Technology, Hong Kong, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,6,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1007\/BF01303701","article-title":"Possible high Tc superconductivity in the Ba\u2212La\u2212Cu\u2212O system","volume":"64","author":"Bednorz","year":"1986","journal-title":"Z. Phys. B"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1038\/35051238","article-title":"Mind the pseudogap","volume":"409","author":"Buchanan","year":"2001","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"3296","DOI":"10.1021\/ja800073m","article-title":"Iron-Based Layered Superconductor La[O1\u2212xFx]FeAs (x = 0.05\u22120.12) with Tc = 26 K","volume":"130","author":"Kamihara","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1103\/Physics.1.21","article-title":"High-temperature superconductivity in the iron pnictides","volume":"1","author":"Norman","year":"2008","journal-title":"Physics"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"755787","DOI":"10.1103\/RevModPhys.56.755","article-title":"Heavy fermion systems","volume":"56","author":"Stewart","year":"1984","journal-title":"Rev. Mod. Phys."},{"key":"ref_6","doi-asserted-by":"crossref","unstructured":"Bennemann, K.-H., and Ketterson, J. (2003). The Physics of Superconductors, Springer.","DOI":"10.1007\/978-3-642-55675-3"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1038\/nphys2877","article-title":"What drives nematic order in iron-based superconductors?","volume":"10","author":"Fernandes","year":"2014","journal-title":"Nat. Phys."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1103\/RevModPhys.60.1129","article-title":"The dynamics of charge-density waves","volume":"60","year":"1988","journal-title":"Rev. Mod. Phys."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1063\/PT.3.2818","article-title":"Iron-based superconductors, seven years later","volume":"68","author":"Chubukov","year":"2015","journal-title":"Phys. Today"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1023\/A:1022559920049","article-title":"Superconductivity and Spin Fluctuations","volume":"117","author":"Scalapino","year":"1999","journal-title":"J. Low Temp. Phys."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Ginzburg, V.L., and Kirzhnits, D.A. (1982). High-Temperature Superconductivity, Consultance Bureau.","DOI":"10.1007\/978-1-4613-3915-1"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"124508","DOI":"10.1088\/0034-4885\/74\/12\/124508","article-title":"Gap symmetry and structure of Fe-based superconductors","volume":"74","author":"Hirschfeld","year":"2011","journal-title":"Rep. Prog. Phys."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"A1416","DOI":"10.1103\/PhysRev.134.A1416","article-title":"Possibility of Synthesizing an Organic Superconductor","volume":"134","author":"Little","year":"1964","journal-title":"Phys. Rev."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/0031-9163(64)90672-9","article-title":"On surface superconductivity","volume":"13","author":"Ginzburg","year":"1964","journal-title":"Phys. Lett."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"157001","DOI":"10.1103\/PhysRevLett.104.157001","article-title":"Orbital-Fluctuation-Mediated Superconductivity in Iron Pnictides: Analysis of the Five-Orbital Hubbard-Holstein Model","volume":"104","author":"Kontani","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"060504(R)","DOI":"10.1103\/PhysRevB.81.060504","article-title":"Structure of neutron-scattering peaks in both s++-wave and s\u00b1-wave states of an iron pnictide superconductor","volume":"81","author":"Onari","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"144510","DOI":"10.1103\/PhysRevB.82.144510","article-title":"Orbital fluctuation theory in iron pnictides: Effects of As-Fe-As bond angle, isotope substitution, and Z2-orbital pocket on superconductivity","volume":"82","author":"Saito","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"3765","DOI":"10.1088\/0256-307X\/25\/10\/067","article-title":"Common Features in Electronic Structure of the Oxypnictide Superconductor from Photoemission Spectroscopy","volume":"25","author":"Jia","year":"2008","journal-title":"Chin. Phys. Lett."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"14468","DOI":"10.1038\/ncomms14468","article-title":"Ubiquitous strong electron\u2013phonon coupling at the interface of FeSe\/SrTiO3","volume":"8","author":"Zhang","year":"2017","journal-title":"Nat. Commun."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"224512","DOI":"10.1103\/PhysRevB.83.224512","article-title":"Specific heat and angle-resolved photoemission spectroscopy study of the superconducting gaps in LiFeAs","volume":"83","author":"Stockert","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"104505","DOI":"10.1103\/PhysRevB.94.104505","article-title":"Antiferromagnetism enables electron-phonon coupling in iron-based superconductors","volume":"94","author":"Coh","year":"2016","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"033922","DOI":"10.1063\/1.3684710","article-title":"Magnetic-enhanced electron-phonon coupling and vacancy effect in \u201c111\u201d-type iron pnictides from first-principle calculations","volume":"111","author":"Li","year":"2012","journal-title":"J. Appl. Phys."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"214508","DOI":"10.1103\/PhysRevB.80.214508","article-title":"Electronic structure and lattice dynamics of NaFeAs","volume":"80","author":"Deng","year":"2009","journal-title":"Phys. Rev. B"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"063704","DOI":"10.1143\/JPSJ.78.063704","article-title":"Precise Pressure Dependence of the Superconducting Transition Temperature of FeSe: Resistivity and 77Se-NMR Study","volume":"78","author":"Masaki","year":"2009","journal-title":"J. Phys. Soc. Jpn."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"107001","DOI":"10.1103\/PhysRevLett.112.107001","article-title":"Enhanced superconductivity and evidence for novel pairing in single-layer FeSe on SrTiO3 thin film under large tensile strain","volume":"112","author":"Peng","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1038\/nmat4153","article-title":"Superconductivity above 100 K in single-layer FeSe films on doped SrTiO3","volume":"14","author":"Ge","year":"2015","journal-title":"Nat. Mater."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1137","DOI":"10.7498\/aps.30.1137","article-title":"An Analytic Derivation for the McMillan Tc Formula (II)\u2014Case of \u03bc* \u2260 0","volume":"30","author":"Wu","year":"1981","journal-title":"Acta Phys. Sin."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"087103","DOI":"10.1088\/1674-1056\/22\/8\/087103","article-title":"Electron-phonon coupling in cuprate and iron-based superconductors revealed by Raman scattering","volume":"22","author":"Zhang","year":"2013","journal-title":"Chin. Phys. B"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"153001","DOI":"10.1088\/1361-648X\/aa5f26","article-title":"High-temperature superconductivity in one-unit-cell FeSe films","volume":"29","author":"Wang","year":"2017","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"3907","DOI":"10.1038\/s41598-019-40536-3","article-title":"Phonon Boost Effect on the S\u00b1-wave Superconductor with Incipient Band","volume":"9","author":"Bang","year":"2019","journal-title":"Sci. Rep."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"035408","DOI":"10.1103\/PhysRevB.97.035408","article-title":"Lattice dynamics of ultrathin FeSe films on SrTiO3","volume":"97","author":"Zhang","year":"2018","journal-title":"Phys. Rev. B"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1016\/j.theochem.2009.12.040","article-title":"Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation","volume":"954","author":"Milman","year":"2010","journal-title":"J. Mol. Struct. THEOCHEM"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1103\/PhysRevB.46.6671","article-title":"Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation","volume":"46","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","article-title":"Density-functional exchange-energy approximation with correct asymptotic behavior","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/j.theochem.2009.06.041","article-title":"A density functional theory study of the Au7Hn (n = 1\u201310) clusters","volume":"911","author":"Zhang","year":"2009","journal-title":"J. Mol. Struct. THEOCHEM"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"3219685","DOI":"10.1155\/2018\/3219685","article-title":"First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure","volume":"2018","author":"Hu","year":"2018","journal-title":"Adv. Mat. Sci. Eng."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"425704","DOI":"10.1088\/0953-8984\/25\/42\/425704","article-title":"Dispersive x-ray absorption studies at the Fe K-edge on the iron chalcogenide superconductor FeSe under pressure","volume":"25","author":"Bendele","year":"2013","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"646","DOI":"10.3938\/jkps.66.646","article-title":"Magnetic States of Iron-based Superconducting Compounds: A Comparative Study with Fe3Al Alloy","volume":"66","author":"Jang","year":"2015","journal-title":"J. Korean Phys. Soc."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"073027","DOI":"10.1088\/1367-2630\/17\/7\/073027","article-title":"Large electron\u2013phonon interactions from FeSe phonons in a monolayer","volume":"17","author":"Coh","year":"2015","journal-title":"New J. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1103\/PhysRev.167.331","article-title":"Transition Temperature of Strong-Coupled Superconductors","volume":"167","author":"McMillian","year":"1968","journal-title":"Phys. Rev."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"29919","DOI":"10.1038\/srep29919","article-title":"The p-wave superconductivity in the presence of Rashba interaction in 2DEG","volume":"6","author":"Weng","year":"2016","journal-title":"Sci. Rep."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"144522","DOI":"10.1103\/PhysRevB.99.144522","article-title":"The Coulomb problem in iron based superconductors","volume":"99","author":"Coleman","year":"2019","journal-title":"Phys. Rev. B"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"073019","DOI":"10.1088\/1367-2630\/14\/7\/073019","article-title":"Electronic reconstruction through the structural and magnetic transitions in detwinned NaFeAs","volume":"14","author":"Yi","year":"2012","journal-title":"New J. Phys."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"113043","DOI":"10.1088\/1367-2630\/14\/11\/113043","article-title":"Pressure effects on the superconducting properties of single-crystalline Co doped NaFeAs","volume":"14","author":"Wang","year":"2012","journal-title":"New J. Phys."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"184505","DOI":"10.1103\/PhysRevB.88.184505","article-title":"Contribution of the electron-phonon coupling to the pairing interaction in LiFeAs","volume":"88","author":"Jishi","year":"2013","journal-title":"Phys. Rev. B"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1016\/j.jpcs.2017.01.014","article-title":"First-principles investigations on structure stability, elastic properties, anisotropy and Debye temperature of tetragonal LiFeAs and NaFeAs under pressure","volume":"104","author":"Liu","year":"2017","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"014506","DOI":"10.1103\/PhysRevB.80.014506","article-title":"Effect of pressure on the iron arsenide superconductor LixFeAs (x = 0.8, 1.0, 1.1)","volume":"80","author":"Zhang","year":"2009","journal-title":"Phys. Rev. B"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"630","DOI":"10.1038\/nmat2491","article-title":"Electronic and magnetic phase diagram of \u03b2-Fe1.01Se with superconductivity at 36.7 K under pressure","volume":"8","author":"Medvedev","year":"2009","journal-title":"Nat. Mater."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"035150","DOI":"10.1103\/PhysRevB.89.035150","article-title":"A first-principles study of the electronic structure of Iron-Selenium; Implications for electron-phonon superconductivity","volume":"89","author":"Koufos","year":"2014","journal-title":"Phys. Rev. B"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"2125","DOI":"10.1016\/j.ssc.2009.09.030","article-title":"First-principles study of pressure effects on CaFe2As2 and BaFe2As2","volume":"149","author":"Wang","year":"2009","journal-title":"Solid State Commun."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"645","DOI":"10.1038\/nphys1759","article-title":"High-temperature superconductivity in iron-based materials","volume":"6","author":"Paglione","year":"2010","journal-title":"Nat. Phys."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1179\/1743280412Y.0000000004","article-title":"Iron based superconductors processing and properties","volume":"57","author":"Fujitsu","year":"2012","journal-title":"Int. Mater. Rev."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"1229","DOI":"10.1007\/s10948-010-0778-9","article-title":"Calculated Sound Velocity Change in LaFeAsO0.89F0.11 at the Superconducting Transition","volume":"23","author":"Shukor","year":"2010","journal-title":"J. Supercond. Nov. Magn."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"1749","DOI":"10.1007\/s10948-017-4006-8","article-title":"The Third-Order Elastic Moduli and Debye Temperature of SrFe2As2 and BaFe2As2: A First-Principles Study","volume":"30","author":"Wen","year":"2017","journal-title":"J. Supercond. Nov. Magn."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"267001","DOI":"10.1103\/PhysRevLett.120.267001","article-title":"Superconductivity in FeSe: The Role of Nematic Order","volume":"120","author":"Kang","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"ref_56","first-page":"024801","article-title":"Superconducting monolayer deposited on substrate: Effects of the spin-orbit coupling induced by proximity effects. Phys","volume":"2","author":"Ptok","year":"2018","journal-title":"Rev. Mater."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"184513","DOI":"10.1103\/PhysRevB.97.184513","article-title":"Enhancement of superconducting Tc due to the spin-orbit interaction","volume":"97","author":"Hutchinson","year":"2018","journal-title":"Phys. Rev. B"},{"key":"ref_58","first-page":"021011","article-title":"Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-Tc Superconductors","volume":"3","author":"Yin","year":"2013","journal-title":"Phys. Rev. X"}],"container-title":["Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1996-1944\/16\/13\/4674\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T20:03:00Z","timestamp":1760126580000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1996-1944\/16\/13\/4674"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,6,28]]},"references-count":58,"journal-issue":{"issue":"13","published-online":{"date-parts":[[2023,7]]}},"alternative-id":["ma16134674"],"URL":"https:\/\/doi.org\/10.3390\/ma16134674","relation":{},"ISSN":["1996-1944"],"issn-type":[{"value":"1996-1944","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,6,28]]}}}