{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T02:48:30Z","timestamp":1791773310718,"version":"4.3.4"},"reference-count":48,"publisher":"American Physical Society (APS)","issue":"9","license":[{"start":{"date-parts":[[2025,9,22]],"date-time":"2025-09-22T00:00:00Z","timestamp":1758499200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100007000","name":"Laboratory Directed Research and Development","doi-asserted-by":"publisher","award":["233119"],"award-info":[{"award-number":["233119"]}],"id":[{"id":"10.13039\/100007000","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DE-NA0003525"],"award-info":[{"award-number":["DE-NA0003525"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["journals.aps.org"],"crossmark-restriction":true},"short-container-title":["Phys. Rev. B"],"accepted":{"date-parts":[[2025,9,2]]},"abstract":"<jats:p>\n                    While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:mrow>\n                        <a:msub>\n                          <a:mi>In<\/a:mi>\n                          <a:mrow>\n                            <a:mn>1<\/a:mn>\n                            <a:mo>\u2212<\/a:mo>\n                            <a:mi>x<\/a:mi>\n                          <\/a:mrow>\n                        <\/a:msub>\n                        <a:msub>\n                          <a:mi>Ga<\/a:mi>\n                          <a:mi>x<\/a:mi>\n                        <\/a:msub>\n                        <a:mi>As<\/a:mi>\n                      <\/a:mrow>\n                    <\/a:math>\n                    , complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in\n                    <b:math xmlns:b=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <b:mrow>\n                        <b:msub>\n                          <b:mi>In<\/b:mi>\n                          <b:mrow>\n                            <b:mn>1<\/b:mn>\n                            <b:mo>\u2212<\/b:mo>\n                            <b:mi>x<\/b:mi>\n                          <\/b:mrow>\n                        <\/b:msub>\n                        <b:msub>\n                          <b:mi>Ga<\/b:mi>\n                          <b:mi>x<\/b:mi>\n                        <\/b:msub>\n                        <b:mi>As<\/b:mi>\n                      <\/b:mrow>\n                    <\/b:math>\n                    . We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a\n                    <c:math xmlns:c=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <c:mrow>\n                        <c:mn>2<\/c:mn>\n                        <c:mo>\u00d7<\/c:mo>\n                        <c:mn>2<\/c:mn>\n                        <c:mo>\u00d7<\/c:mo>\n                        <c:mn>2<\/c:mn>\n                      <\/c:mrow>\n                    <\/c:math>\n                    supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (&lt;30\u00a0meV differences in average formation energies). For III-site defects, such as the As antisite\n                    <d:math xmlns:d=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <d:msub>\n                        <d:mi>As<\/d:mi>\n                        <d:mtext>III<\/d:mtext>\n                      <\/d:msub>\n                    <\/d:math>\n                    , the statistical variability in formation energies is modest,\n                    <e:math xmlns:e=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <e:mrow>\n                        <e:mo>\u2248<\/e:mo>\n                        <e:mn>0.1<\/e:mn>\n                        <e:mo>\u2013<\/e:mo>\n                        <e:mn>0.2<\/e:mn>\n                        <e:mspace width=\"0.16em\"\/>\n                        <e:mi>eV<\/e:mi>\n                      <\/e:mrow>\n                    <\/e:math>\n                    . The variability in formation energy at As-site defects, such as the As vacancy\n                    <g:math xmlns:g=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <g:msub>\n                        <g:mi>v<\/g:mi>\n                        <g:mtext>As<\/g:mtext>\n                      <\/g:msub>\n                    <\/g:math>\n                    , can be much larger, &gt;1\u00a0eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.\n                  <\/jats:p>","DOI":"10.1103\/7lsb-t719","type":"journal-article","created":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T17:31:58Z","timestamp":1756834318000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":3,"title":["Modeling neutral defects in III-V ternary alloys with a special quasirandom structure: Analysis of As- and III-site point defects in InGaAs"],"prefix":"10.1103","volume":"112","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0179-9710","authenticated-orcid":true,"given":"Peter A.","family":"Schultz","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01apwpt12","id-type":"ROR","asserted-by":"publisher"}],"name":"Sandia National Laboratories"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"16","published-online":{"date-parts":[[2025,9,22]]},"reference":[{"key":"7lsb-t719Cc1R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.354012","type":"journal-article"},{"key":"7lsb-t719Cc2R1","doi-asserted-by":"publisher","DOI":"10.1109\/23.903794","type":"journal-article"},{"key":"7lsb-t719Cc3R1","doi-asserted-by":"publisher","DOI":"10.1109\/TNS.2018.2799742","type":"journal-article"},{"key":"7lsb-t719Cc4R1","doi-asserted-by":"publisher","DOI":"10.1109\/TNS.2020.3011729","type":"journal-article"},{"key":"7lsb-t719Cc5R1","doi-asserted-by":"publisher","DOI":"10.1109\/TNS.2023.3244416","type":"journal-article"},{"key":"7lsb-t719Cc6R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.60.2183","type":"journal-article"},{"key":"7lsb-t719Cc7R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.60.2187","type":"journal-article"},{"key":"7lsb-t719Cc8R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.341206","type":"journal-article"},{"key":"7lsb-t719Cc9R1","doi-asserted-by":"publisher","DOI":"10.1088\/0965-0393\/17\/8\/084007","type":"journal-article"},{"key":"7lsb-t719Cc10R1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/27\/7\/075801","type":"journal-article"},{"key":"7lsb-t719Cc11R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.92.045205","type":"journal-article"},{"key":"7lsb-t719Cc12R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.84.3923","type":"journal-article"},{"key":"7lsb-t719Cc13R1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/24\/4\/045801","type":"journal-article"},{"key":"7lsb-t719Cc14R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.84.184108","type":"journal-article"},{"key":"7lsb-t719Cc15R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865","type":"journal-article"},{"key":"7lsb-t719Cc16R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.96.094107","type":"journal-article"},{"key":"7lsb-t719Cc17R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.108.094113","type":"journal-article"},{"key":"7lsb-t719Cc18R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.53.9784","type":"journal-article"},{"key":"7lsb-t719Cc19R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4982074","type":"journal-article"},{"key":"7lsb-t719Cc20R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2017.08.019","type":"journal-article"},{"key":"7lsb-t719Cc21R1","doi-asserted-by":"publisher","DOI":"10.1557\/adv.2017.356","type":"journal-article"},{"key":"7lsb-t719Cc22R1","doi-asserted-by":"publisher","DOI":"10.1557\/jmr.2017.474","type":"journal-article"},{"key":"7lsb-t719Cc23R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.65.353","type":"journal-article"},{"key":"7lsb-t719Cc24R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.68.2168","type":"journal-article"},{"key":"7lsb-t719Cc25R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.332655","type":"journal-article"},{"key":"7lsb-t719Cc26R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.334817","type":"journal-article"},{"key":"7lsb-t719Cc27R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.96.246401","type":"journal-article"},{"key":"7lsb-t719Cc28R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nimb.2013.09.046","type":"journal-article"},{"key":"7lsb-t719Cc29R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.107.205202","type":"journal-article"},{"key":"7lsb-t719Cc30R1","unstructured":"P.\u00a0A. Schultz, In InAs, with a 0.42\u00a0eV band gap, every defect is a shallow defect, within 0.2\u00a0eV of a band edge, that requires large supercells to be resolved (unpublished).","type":"other"},{"key":"7lsb-t719Cc31R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.331349","type":"journal-article"},{"key":"7lsb-t719Cc32R1","volume-title":"Handbook on Semiconductors, Vol. 3: Materials Properties and Preparation","author":"J.\u00a0A.\u00a0Van Vechten","year":"1988","type":"book"},{"key":"7lsb-t719Cc33R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.67.2339","type":"journal-article"},{"key":"7lsb-t719Cc34R1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0060207","type":"journal-article"},{"key":"7lsb-t719Cc35R1","unstructured":"P.\u00a0A. 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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":"094112"}}