{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T18:18:26Z","timestamp":1790792306151,"version":"4.1.0"},"reference-count":41,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T00:00:00Z","timestamp":1714435200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Fundamental Research Funds for the Central Universities, CHD","award":["300102312406"],"award-info":[{"award-number":["300102312406"]}]},{"name":"Fundamental Research Funds for the Central Universities, CHD","award":["300102312405"],"award-info":[{"award-number":["300102312405"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The structural, elastic, piezoelectric, and electronic properties of Li-doped K0.5Na0.5NbO3 (K0.5\u2212xNa0.5\u2212yLix+yNbO3, KNN-L) are calculated. The properties of KNN-L are related to the Li-doping content and the replaced K or Na atoms. The bulk modulus, the shear modulus, and Young\u2019s modulus of KNN-L are mostly higher than those of KNN, and the hardness value increases. The Poisson ratio of KNN-L is lower than that of most KNN, and the ductility is reduced. All doped structures are direct band gap semiconductors. K0.5Na0.375Li0.125NbO3 has the largest piezoelectric charge constant, d33 = 44.72 pC\/N, in the respective structures, which is 1.5 fold that of K0.5Na0.5NbO3 (29.15 pC\/N). The excellent piezoelectric performance of Li-doping KNN-L was analyzed from the insights of elastic and electronic properties.<\/jats:p>","DOI":"10.3390\/ma17092118","type":"journal-article","created":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T08:14:31Z","timestamp":1714464871000},"page":"2118","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Tuning the Piezoelectric Performance of K0.5Na0.5NbO3 through Li Doping: Insights from Structural, Elastic and Electronic Analyses"],"prefix":"10.3390","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3118-7229","authenticated-orcid":false,"given":"Hui","family":"Li","sequence":"first","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tianxiang","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kang","family":"Xu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Han","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenke","family":"Lu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jinyi","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,4,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"552","DOI":"10.1016\/j.pmatsci.2018.06.002","article-title":"Recent development in lead-free perovskite piezoelectric bulk materials","volume":"98","author":"Zheng","year":"2018","journal-title":"Prog. Mater. Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"18026","DOI":"10.1039\/D1TA04504K","article-title":"High-performance lead-free bulk ceramics for electrical energy storage applications: Design strategies and challenges","volume":"9","author":"Yang","year":"2021","journal-title":"J. Mater. Chem. A"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1016\/j.pmatsci.2018.12.005","article-title":"Perovskite lead-free dielectrics for energy storage applications","volume":"102","author":"Yang","year":"2019","journal-title":"Prog. Mater. Sci."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"8519","DOI":"10.1002\/adma.201601859","article-title":"Superior piezoelectric properties in potassium\u2013sodium niobate lead-free ceramics","volume":"28","author":"Xu","year":"2016","journal-title":"Adv. Mater."},{"key":"ref_5","first-page":"19","article-title":"Research progress of high piezoelectric activity of potassium sodium niobate based lead-free ceramics","volume":"69","author":"Jie","year":"2020","journal-title":"Acta Phys. Sin."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"15459","DOI":"10.1021\/jacs.6b09024","article-title":"Giant piezoelectricity and high Curie temperature in nanostructured alkali niobate lead-free piezoceramics through phase coexistence","volume":"138","author":"Wu","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"938","DOI":"10.1007\/s11664-021-09346-0","article-title":"High d33 lead-free piezoceramics: A Review","volume":"51","author":"Panda","year":"2022","journal-title":"J. Electron. Mater."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1080\/00150193.2015.997146","article-title":"PZT to Lead Free Piezo Ceramics: A Review","volume":"474","author":"Panda","year":"2015","journal-title":"Ferroelectrics"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"671","DOI":"10.1039\/C9CS00432G","article-title":"Emerging new phase boundary in potassium sodium-niobate based ceramics","volume":"49","author":"Lv","year":"2020","journal-title":"Chem. Soc. Rev."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1016\/j.jallcom.2016.05.084","article-title":"Comprehensive investigation of Er2O3 doped (Li,K,Na)NbO3 ceramics rendering potential application in novel multifunctional devices","volume":"683","author":"Zhao","year":"2016","journal-title":"J. Alloy. Compd."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"4121","DOI":"10.1063\/1.1813636","article-title":"Phase transitional behavior and piezoelectric properties of (Na0.5K0.5)NbO3-LiNbO3 ceramics","volume":"85","author":"Guo","year":"2004","journal-title":"Appl. Phys. Lett."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1812","DOI":"10.1111\/j.1551-2916.2007.01698.x","article-title":"Microstructure and piezoelectric properties of (1\u2212x)(Na0.5K0.5)NbO3\u2013xLiNbO3 Ceramics","volume":"90","author":"Song","year":"2007","journal-title":"J. Am. Ceram. Soc."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/j.mseb.2006.09.031","article-title":"The microstructure and ferroelectric properties of (K0.5Na0.5)NbO3\u2013LiNbO3 lead-free piezoelectric ceramics","volume":"136","author":"Du","year":"2007","journal-title":"Mater. Sci. Eng. B"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1071","DOI":"10.1007\/s10854-010-0261-1","article-title":"Phase transition and electrical properties of LiNbO3-modified K0.49Na0.51NbO3 lead-free piezoceramics","volume":"22","author":"Shen","year":"2011","journal-title":"J. Mater. Sci.-Mater. Electron."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.mser.2018.08.001","article-title":"Progress in high-strain perovskite piezoelectric ceramics","volume":"135","author":"Hao","year":"2019","journal-title":"Mater. Sci. Eng. R-Rep."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"134107","DOI":"10.1103\/PhysRevB.84.134107","article-title":"Relative phase stability and lattice dynamics of NaNbO3 from first-principles calculations","volume":"84","author":"Machado","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1600620","DOI":"10.1002\/pssb.201600620","article-title":"First-principles study of structural, electronic, elastic, and optical properties of cubic KNbO3 and KTaO3 crystals","volume":"254","author":"Xu","year":"2017","journal-title":"Phys. Status Solidi B"},{"key":"ref_18","first-page":"1095","article-title":"Electronic and optical properties of KNbO3, NaNbO3 and K0.5Na0.5NbO3 in paraelectric cubic phase: A comparative first-principles study","volume":"31","author":"Zhou","year":"2012","journal-title":"Chin. J. Struct. Chem."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"102092","DOI":"10.1016\/j.mtcomm.2021.102092","article-title":"First-principles study on the structural, elastic, piezoelectric and electronic properties of (BaTiO3, LiTaO3)-modified KNbO3","volume":"26","author":"Li","year":"2021","journal-title":"Mater. Today Commun."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"075012","DOI":"10.1063\/5.0152874","article-title":"Elastic, piezoelectric, and electronic properties of K1-xMxNbO3 (M = Li, Na): A first-principles study","volume":"13","author":"Li","year":"2023","journal-title":"AIP Adv."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"13115","DOI":"10.1103\/PhysRevB.48.13115","article-title":"Ab initio molecular dynamics for open-shell transition metals","volume":"48","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","article-title":"Special points for Brillouin-zone integrations","volume":"13","author":"Monkhorst","year":"1976","journal-title":"Phys. Rev. B"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"10355","DOI":"10.1103\/PhysRevB.55.10355","article-title":"Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory","volume":"55","author":"Gonze","year":"1997","journal-title":"Phys. Rev. B"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"5252","DOI":"10.1016\/j.jeurceramsoc.2019.08.015","article-title":"The tunable ferroelectricity and piezoelectricity of the KNN piezoceramics by Na concentrations: First-principles calculations","volume":"39","author":"Peng","year":"2019","journal-title":"J. Eur. Ceram. Soc."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1107\/S0365110X6700129X","article-title":"The structure of potassium niobate at room temperature: The solution of a pseudosymmetric structure by Fourier methods","volume":"22","author":"Katz","year":"1967","journal-title":"Acta Crystallogr."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"2559","DOI":"10.1088\/0022-3719\/6\/16\/010","article-title":"Cubic-tetragonal-orthorhombic-rhombohedral ferroelectric transitions in perovskite potassium niobate: Neutron powder profile refinement of the structures","volume":"6","author":"Hewat","year":"1973","journal-title":"J. Phys. C Solid State Phys."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"172905","DOI":"10.1063\/1.4706255","article-title":"High-pressure electrical transport properties of KNbO3, Experimental and theoretical approaches","volume":"100","author":"Wang","year":"2012","journal-title":"Appl. Phys. Lett."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1088\/0370-1298\/65\/5\/307","article-title":"The elastic behaviour of a crystalline aggregate","volume":"65","author":"Hill","year":"1952","journal-title":"Proc. Phys. Soc."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1849","DOI":"10.1557\/JMR.2004.0229","article-title":"New lead-free relaxors based on the K0.5Na0.5NbO3\u2013SrTiO3 solid solution","volume":"19","author":"Kosec","year":"2004","journal-title":"J. Mater. Res."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1016\/j.solidstatesciences.2008.07.011","article-title":"Crystal structure and phase transitions of sodium potassium niobate perovskites","volume":"11","author":"Tellier","year":"2009","journal-title":"Solid State Sci."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"7702","DOI":"10.1039\/C5CP06629H","article-title":"First-principles calculation of the effects of Li-doping on the structure and piezoelectricity of (K0.5Na0.5)NbO3 lead-free ceramics","volume":"18","author":"Yang","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"438","DOI":"10.1111\/j.1151-2916.1959.tb12971.x","article-title":"Piezoelectric and dielectric properties of ceramics in the system potassium-sodium niobate","volume":"42","author":"Egerton","year":"1959","journal-title":"J. Am. Ceram. Soc."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1016\/j.jallcom.2015.10.245","article-title":"Li-substituted K0.5Na0.5NbO3-based piezoelectric ceramics: Crystal structures and the effect of atmosphere on electrical properties","volume":"658","author":"Long","year":"2016","journal-title":"J. Alloys Compd."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"014115","DOI":"10.1103\/PhysRevB.78.014115","article-title":"First-principles study of native defects and lanthanum impurities in NaTaO3","volume":"78","author":"Choi","year":"2008","journal-title":"Phys. Rev. B"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"11092","DOI":"10.1016\/j.ceramint.2019.02.197","article-title":"First-principle calculations of the effects of CaZrO3-doped on the structure of KNN lead-free ceramics","volume":"45","author":"Li","year":"2019","journal-title":"Ceram. Int."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"224104","DOI":"10.1103\/PhysRevB.90.224104","article-title":"Necessary and sufficient elastic stability conditions in various crystal systems","volume":"90","author":"Mouhat","year":"2014","journal-title":"Phys. Rev. B"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"2731","DOI":"10.1111\/j.1551-2916.2010.03760.x","article-title":"Investigation of electromechanical properties and related temperature characteristics in domain-engineered tetragonal Pb(In1\/2Nb1\/2)O3-Pb(Mg1\/3Nb2\/3)O3-PbTiO3 crystals","volume":"93","author":"Li","year":"2010","journal-title":"J. Am. Ceram. Soc."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"5941","DOI":"10.1103\/PhysRevB.50.5941","article-title":"Dielectric, elastic, piezoelectric, electro-optic, and elasto-optic tensors of BaTiO3 crystals","volume":"50","author":"Zgonik","year":"1994","journal-title":"Phys. Rev. B"}],"container-title":["Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1996-1944\/17\/9\/2118\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T14:36:58Z","timestamp":1760107018000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1996-1944\/17\/9\/2118"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,4,30]]},"references-count":41,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2024,5]]}},"alternative-id":["ma17092118"],"URL":"https:\/\/doi.org\/10.3390\/ma17092118","relation":{},"ISSN":["1996-1944"],"issn-type":[{"value":"1996-1944","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,4,30]]}}}