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Try again later.</div><div id="gs_md_s"></div><div data-h="800" class="gs_md_wnw gs_md_ds gs_md_wmw"><div id="gs_md_cita-d" class="gs_md_d gs_md_ds gs_ttzi" role="dialog" tabindex="-1" aria-labelledby="gs_md_cita-d-t" data-cid="gs_md_cita-l" data-wfc="gs_md_cita-d-x"><div class="gs_md_hdr"><a href="javascript:void(0)" id="gs_md_cita-d-x" role="button" aria-label="Cancel" data-mdx="gs_md_cita-d" class="gs_btnCLS gs_md_x gs_md_hdr_c gs_in_ib gs_btn_lrge"><span class="gs_ico"></span><span class="gs_ia_notf"></span><span class="gs_lbl"></span></a><h2 id="gs_md_cita-d-t" class="gs_md_hdr_t"></h2><div class="gs_md_hdr_b"><button type="button" id="gs_md_cita-b-save" aria-label="Save" class="gs_btnDNW gs_in_ib gs_btn_act gs_btn_half gs_btn_lsb"><span class="gs_wr"><span class="gs_ico"></span><span class="gs_lbl"></span></span></button></div></div><div id="gs_md_cita-d-bdy" class="gs_md_bdy"><style>#gs_md_cita-d{width:90%;max-width:1000px;}.gs_el_ph 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0;color:#e2e2e2;text-decoration:underline;}#gs_alrt_m a:active{color:#f6aea9}</style><form action="" method="post" id="gs_alrt"><span id="gs_alrt_m"></span><span id="gs_alrt_h"></span><a id="gs_alrt_l" href="javascript:void(0)" class="gs_fm_s" data-fm="gs_alrt"></a></form><div id="gs_bdy"><div id="gs_bdy_sb" role="navigation"><div id="gs_bdy_sb_in"><div id="gsc_sb_ui" class="gs_bdy_sb_sec"><a href="/citations?user=9I1Ner8AAAAJ&hl=en" class="gs_ibl"><span class="gs_rimg gs_pp_sm"><img alt="Alex Zunger" sizes="42px" src="https://scholar.googleusercontent.com/citations?view_op=small_photo&user=9I1Ner8AAAAJ&citpid=5" srcset="https://scholar.googleusercontent.com/citations?view_op=small_photo&user=9I1Ner8AAAAJ&citpid=5 42w,https://scholar.googleusercontent.com/citations?view_op=view_photo&user=9I1Ner8AAAAJ&citpid=5 96w" width="42" height="56"></span></a><div><a href="/citations?user=9I1Ner8AAAAJ&hl=en">Alex Zunger</a></div></div></div></div><div id="gs_bdy_ccl" role="main"><div id="gsc_vcpb" data-edit-link="/citations?view_op=edit_citation&hl=en&user=9I1Ner8AAAAJ&citation_for_view=9I1Ner8AAAAJ:TWCMsgree48C&citation_for_view=9I1Ner8AAAAJ:TWCMsgree48C&back_view_op=view_citation"><form method="post" id="gsc_vcpb_btns" action="/citations?view_op=view_citation&hl=en"><input type="hidden" name="xsrf" value="ADIE8skAAAAAZ0gaZ25Uc5IBIlCvQV2mxg_cwNI"><input type="hidden" name="s" value="9I1Ner8AAAAJ:TWCMsgree48C"><input type="hidden" name="continue" value="/citations?view_op=list_works&hl=en&hl=en&user=9I1Ner8AAAAJ"></form><div id="gsc_oci_title_wrapper"><div id="gsc_oci_title_gg"><div class="gsc_oci_title_ggi"><a href="https://www.colorado.edu/faculty/zunger-matter-by-design/sites/default/files/attached-files/81.pdf" data-clk="hl=en&sa=T&ei=58hGZ5KZHKm-y9YP7_zFiAE"><span class='gsc_vcd_title_ggt'>[PDF]</span> from colorado.edu</a></div></div><div id="gsc_oci_title"><a class="gsc_oci_title_link" href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.29.1882" data-clk="hl=en&sa=T&ei=58hGZ5KZHKm-y9YP7_zFiAE">Theory of the band-gap anomaly in <svg class="gs_fsvg" aria-label="ABC2" width="51px" height="16px" style="vertical-align:-4px;"><g transform="matrix(0.01900, 0.00000, 0.00000, 0.01900, 0.00000, 13.60400)"><g><g><path transform="scale(0.48828, -0.48828)" d="M 66 0 V 72 Q 249 72 291 193 L 721 1444 Q 727 1466 754 1466 H 780 Q 807 1466 813 1444 L 1262 137 Q 1281 94 1334 83 T 1468 72 V 0 H 897 V 72 Q 1067 72 1067 127 V 137 L 956 457 H 459 L 367 193 Q 365 186 365 172 Q 365 121 413 96 T 518 72 V 0 H 66 Z M 483 528 H 932 L 707 1182 L 483 528 Z "/><path transform="matrix(0.48828, 0.00000, 0.00000, -0.48828, 750.00000, 0.00000)" d="M 70 0 V 72 Q 281 72 281 137 V 1262 Q 281 1327 70 1327 V 1399 H 823 Q 927 1399 1033 1358 T 1208 1238 T 1278 1051 Q 1278 926 1175 841 T 936 731 Q 1025 731 1119 682 T 1273 551 T 1333 377 Q 1333 265 1266 179 T 1094 46 T 881 0 H 70 Z M 459 137 Q 459 93 484 82 T 563 72 H 823 Q 903 72 971 114 T 1080 226 T 1120 377 Q 1120 455 1087 529 T 992 652 T 852 700 H 459 V 137 Z M 459 754 H 766 Q 828 754 882 776 T 980 841 T 1047 937 T 1071 1051 Q 1071 1104 1053 1153 T 1002 1242 T 922 1304 T 823 1327 H 563 Q 526 1327 505 1324 T 472 1306 T 459 1262 V 754 Z "/></g><g transform="translate(1458.33008, 0.00000)"><g><g><g><path transform="scale(0.48828, -0.48828)" d="M 299 442 Q 299 319 346 225 T 484 79 T 698 27 Q 827 27 946 93 T 1150 269 T 1266 504 Q 1270 516 1282 516 H 1307 Q 1315 516 1320 510 T 1325 498 Q 1325 496 1323 492 Q 1288 350 1187 225 T 947 28 T 659 -45 Q 499 -45 372 27 T 174 227 T 104 516 Q 104 688 181 856 T 388 1156 T 684 1366 T 1022 1444 Q 1090 1444 1152 1423 T 1267 1361 T 1354 1264 L 1516 1440 Q 1516 1444 1526 1444 H 1538 Q 1546 1444 1551 1437 T 1556 1423 L 1417 870 Q 1417 856 1401 856 H 1364 Q 1348 856 1348 879 Q 1356 924 1356 987 Q 1356 1087 1322 1175 T 1216 1318 T 1042 1372 Q 875 1372 736 1288 T 500 1067 T 351 764 T 299 442 Z "/></g><g transform="translate(786.24744, 150.00000)"><g><path transform="scale(0.34180, -0.34180)" d="M 129 0 V 59 Q 129 68 137 76 L 502 432 Q 523 454 535 466 T 571 502 Q 692 623 759 727 T 827 956 Q 827 1024 804 1083 T 739 1187 T 641 1254 T 516 1278 Q 425 1278 349 1231 T 236 1104 H 242 Q 291 1104 322 1071 T 354 991 Q 354 945 322 912 T 242 879 Q 195 879 162 912 T 129 991 Q 129 1101 190 1185 T 349 1314 T 551 1360 Q 675 1360 786 1313 T 965 1174 T 1034 956 Q 1034 865 993 786 T 892 648 T 726 505 T 588 395 L 338 182 H 526 Q 603 182 687 182 T 836 185 T 905 193 Q 923 212 934 261 T 956 381 H 1034 L 973 0 H 129 Z "/></g></g></g></g></g></g></g></svg> chalcopyrite semiconductors</a></div></div><div id="gsc_oci_table"><div class="gs_scl"><div class="gsc_oci_field">Authors</div><div class="gsc_oci_value">JE Jaffe, Alex Zunger</div></div><div class="gs_scl"><div class="gsc_oci_field">Publication date</div><div class="gsc_oci_value">1984/2/15</div></div><div class="gs_scl"><div class="gsc_oci_field">Journal</div><div class="gsc_oci_value">Physical Review B</div></div><div class="gs_scl"><div class="gsc_oci_field">Volume</div><div class="gsc_oci_value">29</div></div><div class="gs_scl"><div class="gsc_oci_field">Issue</div><div class="gsc_oci_value">4</div></div><div class="gs_scl"><div class="gsc_oci_field">Pages</div><div class="gsc_oci_value">1882</div></div><div class="gs_scl"><div class="gsc_oci_field">Publisher</div><div class="gsc_oci_value">American Physical Society</div></div><div class="gs_scl"><div class="gsc_oci_field">Description</div><div class="gsc_oci_value" id="gsc_oci_descr"><div class="gsh_small"><div class="gsh_csp">Using self-consistent band-structure methods, we analyze the remarkable anomalies (> 50%) in the energy-band gaps of the ternary I B− I I I A− V I A 2 chalcopyrite semiconductors (eg, CuGa S 2) relative to their binary zinc-blende analogs II B− V I A (eg, ZnS), in terms of a chemical factor Δ E g chem and a structural factor Δ E g S. We show that Δ E g chem is controlled by a p− d hybridization effect Δ E g d and by a cation electronegativity effect D E g CE, whereas the structural contribution to the anomaly is controlled by the existence of bond alternation (R AC≠ R BC) in the ternary system, manifested by nonideal anion displacements u− 1 4≠ 0. All contributions are calculated self-consistently from band-structure theory, and are in good agreement with experiment. We further show how the nonideal anion displacement and the cubic lattice constants of all ternary chalcopyrites can be obtained from elemental …</div></div></div></div><div class="gs_scl"><div class="gsc_oci_field">Total citations</div><div class="gsc_oci_value"><div style="margin-bottom:1em"><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5">Cited by 1251</a></div><div id="gsc_oci_graph_wrapper"><div id="gsc_oci_graph" style="width:1318px;"><div id="gsc_oci_graph_x"></div><div id="gsc_oci_graph_bars"><span class="gsc_oci_g_t" style="left:0px">1985</span><span class="gsc_oci_g_t" style="left:33px">1986</span><span class="gsc_oci_g_t" style="left:66px">1987</span><span class="gsc_oci_g_t" style="left:99px">1988</span><span class="gsc_oci_g_t" style="left:132px">1989</span><span class="gsc_oci_g_t" style="left:165px">1990</span><span class="gsc_oci_g_t" style="left:198px">1991</span><span class="gsc_oci_g_t" style="left:231px">1992</span><span class="gsc_oci_g_t" style="left:264px">1993</span><span class="gsc_oci_g_t" style="left:297px">1994</span><span class="gsc_oci_g_t" style="left:330px">1995</span><span class="gsc_oci_g_t" style="left:363px">1996</span><span class="gsc_oci_g_t" style="left:396px">1997</span><span class="gsc_oci_g_t" style="left:429px">1998</span><span class="gsc_oci_g_t" style="left:462px">1999</span><span class="gsc_oci_g_t" style="left:495px">2000</span><span class="gsc_oci_g_t" style="left:528px">2001</span><span class="gsc_oci_g_t" style="left:561px">2002</span><span class="gsc_oci_g_t" style="left:594px">2003</span><span class="gsc_oci_g_t" style="left:627px">2004</span><span class="gsc_oci_g_t" style="left:660px">2005</span><span class="gsc_oci_g_t" style="left:693px">2006</span><span class="gsc_oci_g_t" style="left:726px">2007</span><span class="gsc_oci_g_t" style="left:759px">2008</span><span class="gsc_oci_g_t" style="left:792px">2009</span><span class="gsc_oci_g_t" style="left:825px">2010</span><span class="gsc_oci_g_t" style="left:858px">2011</span><span class="gsc_oci_g_t" style="left:891px">2012</span><span class="gsc_oci_g_t" style="left:924px">2013</span><span class="gsc_oci_g_t" style="left:957px">2014</span><span class="gsc_oci_g_t" style="left:990px">2015</span><span class="gsc_oci_g_t" style="left:1023px">2016</span><span class="gsc_oci_g_t" style="left:1056px">2017</span><span class="gsc_oci_g_t" style="left:1089px">2018</span><span class="gsc_oci_g_t" style="left:1122px">2019</span><span class="gsc_oci_g_t" style="left:1155px">2020</span><span class="gsc_oci_g_t" style="left:1188px">2021</span><span class="gsc_oci_g_t" style="left:1221px">2022</span><span class="gsc_oci_g_t" style="left:1254px">2023</span><span class="gsc_oci_g_t" style="left:1287px">2024</span><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1985&as_yhi=1985" class="gsc_oci_g_a" 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href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1994&as_yhi=1994" class="gsc_oci_g_a" style="left:302px;height:9px;top:48px;z-index:31"><span class="gsc_oci_g_al">10</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1995&as_yhi=1995" class="gsc_oci_g_a" style="left:335px;height:9px;top:48px;z-index:30"><span class="gsc_oci_g_al">10</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1996&as_yhi=1996" class="gsc_oci_g_a" style="left:368px;height:19px;top:38px;z-index:29"><span class="gsc_oci_g_al">21</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1997&as_yhi=1997" class="gsc_oci_g_a" style="left:401px;height:19px;top:38px;z-index:28"><span class="gsc_oci_g_al">21</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1998&as_yhi=1998" class="gsc_oci_g_a" style="left:434px;height:12px;top:45px;z-index:27"><span class="gsc_oci_g_al">13</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=1999&as_yhi=1999" class="gsc_oci_g_a" style="left:467px;height:20px;top:37px;z-index:26"><span class="gsc_oci_g_al">22</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2000&as_yhi=2000" class="gsc_oci_g_a" style="left:500px;height:28px;top:29px;z-index:25"><span class="gsc_oci_g_al">31</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2001&as_yhi=2001" class="gsc_oci_g_a" style="left:533px;height:21px;top:36px;z-index:24"><span class="gsc_oci_g_al">24</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2002&as_yhi=2002" class="gsc_oci_g_a" style="left:566px;height:16px;top:41px;z-index:23"><span class="gsc_oci_g_al">18</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2003&as_yhi=2003" class="gsc_oci_g_a" style="left:599px;height:16px;top:41px;z-index:22"><span class="gsc_oci_g_al">18</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2004&as_yhi=2004" class="gsc_oci_g_a" style="left:632px;height:25px;top:32px;z-index:21"><span class="gsc_oci_g_al">28</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2005&as_yhi=2005" class="gsc_oci_g_a" style="left:665px;height:24px;top:33px;z-index:20"><span class="gsc_oci_g_al">27</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2006&as_yhi=2006" class="gsc_oci_g_a" style="left:698px;height:24px;top:33px;z-index:19"><span class="gsc_oci_g_al">27</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2007&as_yhi=2007" class="gsc_oci_g_a" style="left:731px;height:29px;top:28px;z-index:18"><span class="gsc_oci_g_al">33</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2008&as_yhi=2008" class="gsc_oci_g_a" style="left:764px;height:20px;top:37px;z-index:17"><span class="gsc_oci_g_al">23</span></a><a href="https://scholar.google.co.in/scholar?oi=bibs&hl=en&cites=779778302292866624&as_sdt=5&as_ylo=2009&as_yhi=2009" class="gsc_oci_g_a" style="left:797px;height:24px;top:33px;z-index:16"><span class="gsc_oci_g_al">27</span></a><a 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