Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W1981984791', 'doi': 'https://doi.org/10.1103/physrevb.83.235311', 'title': 'First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance', 'display_name': 'First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance', 'publication_year': 2011, 'publication_date': '2011-06-08', 'ids': {'openalex': 'https://openalex.org/W1981984791', 'doi': 'https://doi.org/10.1103/physrevb.83.235311', 'mag': '1981984791'}, 'language': 'en', 'primary_location': {'is_oa': True, 'landing_page_url': 'https://doi.org/10.1103/physrevb.83.235311', 'pdf_url': 'https://link.aps.org/accepted/10.1103/PhysRevB.83.235311', 'source': {'id': 'https://openalex.org/S6791298', 'display_name': 'Physical Review B', 'issn_l': '1098-0121', 'issn': ['1098-0121', '1538-4489', '1550-235X'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320261', 'host_organization_name': 'American Physical Society', 'host_organization_lineage': ['https://openalex.org/P4310320261'], 'host_organization_lineage_names': ['American Physical Society'], 'type': 'journal'}, 'license': 'publisher-specific-oa', 'license_id': 'https://openalex.org/licenses/publisher-specific-oa', 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref'], 'open_access': {'is_oa': True, 'oa_status': 'bronze', 'oa_url': 'https://link.aps.org/accepted/10.1103/PhysRevB.83.235311', 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5083150909', 'display_name': 'Ruoshi Sun', 'orcid': 'https://orcid.org/0000-0002-6833-3480'}, 'institutions': [{'id': 'https://openalex.org/I63966007', 'display_name': 'Massachusetts Institute of Technology', 'ror': 'https://ror.org/042nb2s44', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I63966007']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'Ruoshi Sun', 'raw_affiliation_strings': ['Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\xa002139, USA.'], 'affiliations': [{'raw_affiliation_string': 'Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\xa002139, USA.', 'institution_ids': ['https://openalex.org/I63966007']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5036691276', 'display_name': 'Maria K. Y. Chan', 'orcid': 'https://orcid.org/0000-0003-0922-1363'}, 'institutions': [{'id': 'https://openalex.org/I1282105669', 'display_name': 'Argonne National Laboratory', 'ror': 'https://ror.org/05gvnxz63', 'country_code': 'US', 'type': 'facility', 'lineage': ['https://openalex.org/I1282105669', 'https://openalex.org/I1330989302', 'https://openalex.org/I39565521', 'https://openalex.org/I40347166']}, {'id': 'https://openalex.org/I63966007', 'display_name': 'Massachusetts Institute of Technology', 'ror': 'https://ror.org/042nb2s44', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I63966007']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'M. K. Y. Chan', 'raw_affiliation_strings': ['Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, USA', 'Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA'], 'affiliations': [{'raw_affiliation_string': 'Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, USA', 'institution_ids': ['https://openalex.org/I1282105669']}, {'raw_affiliation_string': 'Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA', 'institution_ids': ['https://openalex.org/I63966007']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5014983956', 'display_name': 'Gerbrand Ceder', 'orcid': 'https://orcid.org/0000-0001-9275-3605'}, 'institutions': [{'id': 'https://openalex.org/I63966007', 'display_name': 'Massachusetts Institute of Technology', 'ror': 'https://ror.org/042nb2s44', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I63966007']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'G. Ceder', 'raw_affiliation_strings': ['Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\xa002139, USA.'], 'affiliations': [{'raw_affiliation_string': 'Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\xa002139, USA.', 'institution_ids': ['https://openalex.org/I63966007']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 2, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 2675, 'currency': 'USD', 'value_usd': 2675, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 5.802, 'has_fulltext': True, 'fulltext_origin': 'pdf', 'cited_by_count': 132, 'citation_normalized_percentile': {'value': 0.999972, 'is_in_top_1_percent': True, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 98, 'max': 99}, 'biblio': {'volume': '83', 'issue': '23', 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11073', 'display_name': 'Metal Extraction and Bioleaching', 'score': 0.9996, 'subfield': {'id': 'https://openalex.org/subfields/2204', 'display_name': 'Biomedical Engineering'}, 'field': {'id': 'https://openalex.org/fields/22', 'display_name': 'Engineering'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T11073', 'display_name': 'Metal Extraction and Bioleaching', 'score': 0.9996, 'subfield': {'id': 'https://openalex.org/subfields/2204', 'display_name': 'Biomedical Engineering'}, 'field': {'id': 'https://openalex.org/fields/22', 'display_name': 'Engineering'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T11401', 'display_name': 'Minerals Flotation and Separation Techniques', 'score': 0.9985, 'subfield': {'id': 'https://openalex.org/subfields/2312', 'display_name': 'Water Science and Technology'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T11907', 'display_name': 'Copper-based nanomaterials and applications', 'score': 0.9967, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/marcasite', 'display_name': 'Marcasite', 'score': 0.9598756}], 'concepts': [{'id': 'https://openalex.org/C2778563066', 'wikidata': 'https://www.wikidata.org/wiki/Q409087', 'display_name': 'Marcasite', 'level': 4, 'score': 0.9598756}, {'id': 'https://openalex.org/C2776062231', 'wikidata': 'https://www.wikidata.org/wiki/Q50769', 'display_name': 'Pyrite', 'level': 2, 'score': 0.68295705}, {'id': 'https://openalex.org/C181966813', 'wikidata': 'https://www.wikidata.org/wiki/Q806352', 'display_name': 'Band gap', 'level': 2, 'score': 0.66831815}, {'id': 'https://openalex.org/C26873012', 'wikidata': 'https://www.wikidata.org/wiki/Q214781', 'display_name': 'Condensed matter physics', 'level': 1, 'score': 0.53964996}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.53843695}, {'id': 'https://openalex.org/C40636707', 'wikidata': 'https://www.wikidata.org/wiki/Q13633683', 'display_name': 'Fermi level', 'level': 3, 'score': 0.5156523}, {'id': 'https://openalex.org/C192562407', 'wikidata': 'https://www.wikidata.org/wiki/Q228736', 'display_name': 'Materials science', 'level': 0, 'score': 0.5111926}, {'id': 'https://openalex.org/C171250308', 'wikidata': 'https://www.wikidata.org/wiki/Q11468', 'display_name': 'Nanotechnology', 'level': 1, 'score': 0.33399332}, {'id': 'https://openalex.org/C159467904', 'wikidata': 'https://www.wikidata.org/wiki/Q2001702', 'display_name': 'Chemical physics', 'level': 1, 'score': 0.32767397}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.2466324}, {'id': 'https://openalex.org/C147120987', 'wikidata': 'https://www.wikidata.org/wiki/Q2225', 'display_name': 'Electron', 'level': 2, 'score': 0.23231035}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.19667801}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.19142047}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.099196106}, {'id': 'https://openalex.org/C191897082', 'wikidata': 'https://www.wikidata.org/wiki/Q11467', 'display_name': 'Metallurgy', 'level': 1, 'score': 0.06690651}, {'id': 'https://openalex.org/C2776268066', 'wikidata': 'https://www.wikidata.org/wiki/Q105006', 'display_name': 'Sphalerite', 'level': 3, 'score': 0.0}], 'mesh': [], 'locations_count': 2, 'locations': [{'is_oa': True, 'landing_page_url': 'https://doi.org/10.1103/physrevb.83.235311', 'pdf_url': 'https://link.aps.org/accepted/10.1103/PhysRevB.83.235311', 'source': {'id': 'https://openalex.org/S6791298', 'display_name': 'Physical Review B', 'issn_l': '1098-0121', 'issn': ['1098-0121', '1538-4489', '1550-235X'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320261', 'host_organization_name': 'American Physical Society', 'host_organization_lineage': ['https://openalex.org/P4310320261'], 'host_organization_lineage_names': ['American Physical Society'], 'type': 'journal'}, 'license': 'publisher-specific-oa', 'license_id': 'https://openalex.org/licenses/publisher-specific-oa', 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://www.osti.gov/biblio/1099541', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306402487', 'display_name': 'OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I139351228', 'host_organization_name': 'Office of Scientific and Technical Information', 'host_organization_lineage': ['https://openalex.org/I139351228'], 'host_organization_lineage_names': ['Office of Scientific and Technical Information'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'https://doi.org/10.1103/physrevb.83.235311', 'pdf_url': 'https://link.aps.org/accepted/10.1103/PhysRevB.83.235311', 'source': {'id': 'https://openalex.org/S6791298', 'display_name': 'Physical Review B', 'issn_l': '1098-0121', 'issn': ['1098-0121', '1538-4489', '1550-235X'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320261', 'host_organization_name': 'American Physical Society', 'host_organization_lineage': ['https://openalex.org/P4310320261'], 'host_organization_lineage_names': ['American Physical Society'], 'type': 'journal'}, 'license': 'publisher-specific-oa', 'license_id': 'https://openalex.org/licenses/publisher-specific-oa', 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, 'sustainable_development_goals': [{'id': 'https://metadata.un.org/sdg/7', 'score': 0.44, 'display_name': 'Affordable and clean energy'}], 'grants': [{'funder': 'https://openalex.org/F4320306084', 'funder_display_name': 'U.S. Department of Energy', 'award_id': None}], 'datasets': [], 'versions': [], 'referenced_works_count': 64, 'referenced_works': ['https://openalex.org/W1963643735', 'https://openalex.org/W1967850398', 'https://openalex.org/W1968073960', 'https://openalex.org/W1970127494', 'https://openalex.org/W1974482139', 'https://openalex.org/W1977065036', 'https://openalex.org/W1977597395', 'https://openalex.org/W1977700257', 'https://openalex.org/W1979544533', 'https://openalex.org/W1981368803', 'https://openalex.org/W1982204794', 'https://openalex.org/W1982922895', 'https://openalex.org/W1984925842', 'https://openalex.org/W1985097572', 'https://openalex.org/W1985628158', 'https://openalex.org/W1988134244', 'https://openalex.org/W1990444484', 'https://openalex.org/W2001783318', 'https://openalex.org/W2004117188', 'https://openalex.org/W2004915265', 'https://openalex.org/W2007395042', 'https://openalex.org/W2009867601', 'https://openalex.org/W2016856112', 'https://openalex.org/W2025157404', 'https://openalex.org/W2028711683', 'https://openalex.org/W2029637177', 'https://openalex.org/W2030976617', 'https://openalex.org/W2031626793', 'https://openalex.org/W2032632848', 'https://openalex.org/W2033431655', 'https://openalex.org/W2036113194', 'https://openalex.org/W2038357918', 'https://openalex.org/W2041875316', 'https://openalex.org/W2044480537', 'https://openalex.org/W2050177267', 'https://openalex.org/W2051064642', 'https://openalex.org/W2052409185', 'https://openalex.org/W2052637367', 'https://openalex.org/W2054001181', 'https://openalex.org/W2054338791', 'https://openalex.org/W2054704030', 'https://openalex.org/W2063637639', 'https://openalex.org/W2064355231', 'https://openalex.org/W2070059498', 'https://openalex.org/W2076462975', 'https://openalex.org/W2077445022', 'https://openalex.org/W2079105963', 'https://openalex.org/W2083222334', 'https://openalex.org/W2085093563', 'https://openalex.org/W2086962359', 'https://openalex.org/W2087698390', 'https://openalex.org/W2139060521', 'https://openalex.org/W2147762382', 'https://openalex.org/W2149873319', 'https://openalex.org/W2157058142', 'https://openalex.org/W2230728100', 'https://openalex.org/W2322445369', 'https://openalex.org/W2404289364', 'https://openalex.org/W2590973441', 'https://openalex.org/W2950658768', 'https://openalex.org/W2996064907', 'https://openalex.org/W3103250498', 'https://openalex.org/W4243625976', 'https://openalex.org/W4252941231'], 'related_works': ['https://openalex.org/W4352994740', 'https://openalex.org/W2950658768', 'https://openalex.org/W2793791646', 'https://openalex.org/W2477546920', 'https://openalex.org/W2367082095', 'https://openalex.org/W2040731929', 'https://openalex.org/W2039318733', 'https://openalex.org/W1997650274', 'https://openalex.org/W1977192752', 'https://openalex.org/W1577876702'], 'abstract_inverted_index': {'Despite': [0], 'the': [1, 26, 37, 43, 46, 66, 69, 85, 100, 106, 134, 142, 147, 151, 165, 204, 212, 221, 232, 242, 250], 'many': [2], 'advantages': [3], '(e.g.,': [4], 'suitable': [5], 'band': [6, 206, 214], 'gap,': [7, 215], 'exceptional': [8], 'optical': [9], 'absorptivity,': [10], 'earth': [11], 'abundance)': [12], 'of': [13, 36, 45, 68, 93, 98, 115, 150, 159, 171, 184, 187, 244, 253], 'pyrite': [14, 94, 172, 213], 'as': [15, 61, 118], 'a': [16], 'photovoltaic': [17, 251], 'material,': [18], 'its': [19, 30], 'low': [20, 47, 152], 'open-circuit': [21], 'voltage': [22], '(OCV)': [23], 'has': [24], 'remained': [25], 'biggest': [27], 'challenge': [28], 'preventing': [29], 'use': [31], 'in': [32], 'practical': [33], 'devices.': [34], 'Two': [35], 'most': [38], 'widely': [39], 'accepted': [40], 'reasons': [41], 'for': [42], 'cause': [44, 149], 'OCV': [48], 'are': [49, 111, 126, 228, 246], '(i)': [50], 'Fermi': [51], 'level': [52], 'pinning': [53], 'due': [54], 'to': [55, 113, 248], 'intrinsic': [56, 107, 238], 'surface': [57, 109, 144, 239], 'states': [58, 110, 129, 227, 240], 'that': [59, 180, 237], 'appear': [60], 'gap': [62, 128, 207, 226], 'states,': [63], 'and': [64, 90, 95, 168, 173, 202, 216], '(ii)': [65], 'presence': [67, 243], 'metastable': [70], 'polymorph,': [71], 'marcasite.': [72, 96], 'In': [73], 'this': [74], 'paper,': [75], 'we': [76, 175], 'investigate': [77, 156], 'these': [78], 'claims,': [79], 'via': [80], 'density-functional': [81], 'theory,': [82], 'by': [83], 'examining': [84], 'electronic': [86], 'structure,': [87], 'bulk,': [88], 'surface,': [89, 166], 'interfacial': [91], 'energies': [92, 170], 'Regardless': [97], 'whether': [99], 'Hubbard': [101], '$U$': [102], 'correction': [103], 'is': [104, 189, 208, 217], 'applied,': [105], '${100}$': [108], 'found': [112], 'be': [114, 146], '${d}_{{z}^{2}}$': [116], 'character,': [117], 'expected': [119], 'from': [120, 177], 'ligand': [121, 138], 'field': [122, 139], 'theory.': [123], 'However,': [124], 'they': [125], 'not': [127, 209, 229], 'but': [130], 'rather': [131], 'located': [132], 'at': [133, 141, 231], 'conduction-band': [135], 'edge.': [136], 'Thus,': [137], 'splitting': [140], 'symmetry-broken': [143], 'cannot': [145], 'sole': [148], 'OCV.': [153], 'We': [154, 235], 'also': [155], 'epitaxial': [157, 185], 'growth': [158, 186], 'marcasite': [160, 188, 205, 223, 245], 'on': [161, 164], 'pyrite.': [162, 254], 'Based': [163], 'interfacial,': [167], 'strain': [169], 'marcasite,': [174], 'find': [176], 'our': [178], 'model': [179], 'only': [181], 'one': [182], 'layer': [183], 'thermodynamically': [190], 'favorable.': [191], 'Within': [192], 'all': [193], 'methods': [194], 'used': [195], '(LDA,': [196], 'GGA-PBE,': [197], 'GGA-PBE$+U$,': [198], 'GGA-AM05,': [199], 'GGA-AM$05+U$,': [200], 'HSE06,': [201], '$\\ensuremath{\\Delta}$-sol),': [203], 'less': [210], 'than': [211, 220], 'even': [218], 'larger': [219], 'experimental': [222], 'gap.': [224], 'Moreover,': [225], 'observed': [230], 'pyrite-marcasite': [233], 'interface.': [234], 'conclude': [236], 'or': [241], 'unlikely': [247], 'undermine': [249], 'performance': [252]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W1981984791', 'counts_by_year': [{'year': 2024, 'cited_by_count': 5}, {'year': 2023, 'cited_by_count': 6}, {'year': 2022, 'cited_by_count': 7}, {'year': 2021, 'cited_by_count': 16}, {'year': 2020, 'cited_by_count': 11}, {'year': 2019, 'cited_by_count': 17}, {'year': 2018, 'cited_by_count': 14}, {'year': 2017, 'cited_by_count': 14}, {'year': 2016, 'cited_by_count': 9}, {'year': 2015, 'cited_by_count': 3}, {'year': 2014, 'cited_by_count': 9}, {'year': 2013, 'cited_by_count': 12}, {'year': 2012, 'cited_by_count': 6}], 'updated_date': '2024-12-08T18:41:50.266960', 'created_date': '2016-06-24'}