{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T21:22:02Z","timestamp":1790716922538,"version":"4.1.0"},"reference-count":60,"publisher":"American Physical Society (APS)","issue":"7","license":[{"start":{"date-parts":[[2025,7,8]],"date-time":"2025-07-08T00:00:00Z","timestamp":1751932800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["TRR 142\/3-2025"],"award-info":[{"award-number":["TRR 142\/3-2025"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["231447078"],"award-info":[{"award-number":["231447078"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["journals.aps.org"],"crossmark-restriction":true},"short-container-title":["Phys. Rev. Materials"],"accepted":{"date-parts":[[2025,6,11]]},"abstract":"<jats:p>\n                    The optical and ferroelectric properties of lithium niobate (\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:msub>\n                        <a:mi>LiNbO<\/a:mi>\n                        <a:mn>3<\/a:mn>\n                      <\/a:msub>\n                    <\/a:math>\n                    , LN), including the orientation of the ferroelectric domains, i.e., the poling behavior, are decisively influenced by dopants. In this study, we apply density functional theory (DFT) to understand the microscopic origin of the beneficial (and impairing) effects of different Mg-doping concentrations, including nominally undoped stoichiometric and congruent compositions, particularly on the ferroelectric domain inversion.\n                    <b:math xmlns:b=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <b:msubsup>\n                        <b:mi>Mg<\/b:mi>\n                        <b:mrow>\n                          <b:mtext>Li<\/b:mtext>\n                        <\/b:mrow>\n                        <b:mo>+<\/b:mo>\n                      <\/b:msubsup>\n                    <\/b:math>\n                    tends to be the dominant defect for lower doping concentrations, and a combination of\n                    <c:math xmlns:c=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <c:msubsup>\n                        <c:mi>Mg<\/c:mi>\n                        <c:mrow>\n                          <c:mtext>Li<\/c:mtext>\n                        <\/c:mrow>\n                        <c:mo>+<\/c:mo>\n                      <\/c:msubsup>\n                    <\/c:math>\n                    and\n                    <d:math xmlns:d=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <d:msubsup>\n                        <d:mi>Mg<\/d:mi>\n                        <d:mrow>\n                          <d:mtext>Nb<\/d:mtext>\n                        <\/d:mrow>\n                        <d:mrow>\n                          <d:mn>3<\/d:mn>\n                          <d:mo>\u2212<\/d:mo>\n                        <\/d:mrow>\n                      <\/d:msubsup>\n                    <\/d:math>\n                    for intermediate doping concentrations. Single\n                    <e:math xmlns:e=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <e:msub>\n                        <e:mi>Mg<\/e:mi>\n                        <e:mtext>Li<\/e:mtext>\n                      <\/e:msub>\n                    <\/e:math>\n                    defects are found to be a possible seed point for domain inversion, while the combination of\n                    <f:math xmlns:f=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <f:msub>\n                        <f:mi>Mg<\/f:mi>\n                        <f:mtext>Li<\/f:mtext>\n                      <\/f:msub>\n                    <\/f:math>\n                    and\n                    <g:math xmlns:g=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <g:msub>\n                        <g:mi>Mg<\/g:mi>\n                        <g:mtext>Nb<\/g:mtext>\n                      <\/g:msub>\n                    <\/g:math>\n                    defects is suggested to inhibit poling. In this case, the reaction pathways for the inversion are not symmetric and are characterized by different activation energies for each direction, which could promote the crystal to more easily revert to its original polarization.\n                  <\/jats:p>","DOI":"10.1103\/5wz1-bjyr","type":"journal-article","created":{"date-parts":[[2025,7,8]],"date-time":"2025-07-08T12:40:57Z","timestamp":1751978457000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["Mg dopants in lithium niobate (\n                    <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <mml:msub>\n                        <mml:mi>LiNbO<\/mml:mi>\n                        <mml:mn>3<\/mml:mn>\n                      <\/mml:msub>\n                    <\/mml:math>\n                    , LN): Defect models and impact on domain inversion"],"prefix":"10.1103","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2134-3075","authenticated-orcid":true,"given":"A.","family":"Bocchini","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4682-4577","authenticated-orcid":true,"given":"M.","family":"R\u00fcsing","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"},{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-4954-0632","authenticated-orcid":true,"given":"L.","family":"Bollmers","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"},{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S.","family":"Lengeling","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"},{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0643-7636","authenticated-orcid":true,"given":"P.","family":"Mues","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8376-6305","authenticated-orcid":true,"given":"L.","family":"Padberg","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"},{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4476-223X","authenticated-orcid":true,"given":"U.","family":"Gerstmann","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2349-5443","authenticated-orcid":true,"given":"C.","family":"Silberhorn","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"},{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5693-3083","authenticated-orcid":true,"given":"C.","family":"Eigner","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/058kzsd48","id-type":"ROR","asserted-by":"publisher"}],"name":"Paderborn University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2717-5076","authenticated-orcid":true,"given":"W. 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All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright_statement","label":"Copyright statement","group":{"name":"copyright","label":"copyright"}},{"value":"2025","name":"copyright_year","label":"Copyright year","group":{"name":"copyright","label":"copyright"}},{"value":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/","name":"creative_commons_license","label":"Creative Commons license","group":{"name":"licenses","label":"Licenses"}},{"value":"\u00a92025 The authors","name":"copyright_holder","label":"Copyright holder","group":{"name":"copyright","label":"copyright"}}],"article-number":"074402"}}