{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T23:24:45Z","timestamp":1772148285797,"version":"3.50.1"},"reference-count":67,"publisher":"Wiley","issue":"31","license":[{"start":{"date-parts":[[2020,9,9]],"date-time":"2020-09-09T00:00:00Z","timestamp":1599609600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100005375","name":"Latvijas Zin\u0101tnes Padome","doi-asserted-by":"publisher","award":["lzp\u20102018\/2\u20100353"],"award-info":[{"award-number":["lzp\u20102018\/2\u20100353"]}],"id":[{"id":"10.13039\/501100005375","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2020,12,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Two pressure\u2010induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (<jats:styled-content>FePSe<jats:sub>3<\/jats:sub><\/jats:styled-content>). Topological analysis of chemical bonding in <jats:styled-content>FePSe<jats:sub>3<\/jats:sub><\/jats:styled-content> has been performed based on the results of first\u2010principles calculations within the periodic linear combination of atomic orbitals (LCAO) method with hybrid Hartree\u2010Fock\u2010DFT B3LYP functional. The first transition at about 6 GPa is accompanied by the symmetry change from <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26416-math-0001.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26416:jcc26416-math-0001\"\/> to <jats:styled-content><jats:italic>C<\/jats:italic>2\/<jats:italic>m<\/jats:italic><\/jats:styled-content>, whereas the semiconductor\u2010to\u2010metal transition (SMT) occurs at about 13\u2009GPa leading to the symmetry change from <jats:styled-content><jats:italic>C<\/jats:italic>2\/<jats:italic>m<\/jats:italic><\/jats:styled-content> to <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26416-math-0002.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26416:jcc26416-math-0002\"\/>. We found that the collapse of the band gap at about 13\u2009GPa occurs due to changes in the electronic structure of <jats:styled-content>FePSe<jats:sub>3<\/jats:sub><\/jats:styled-content> induced by relative displacements of phosphorus or selenium atoms along the <jats:italic>c<\/jats:italic>\u2010axis direction under pressure. The results of the topological analysis of the electron density and its Laplacian demonstrate that the pressure changes not only the interatomic distances but also the bond nature between the intralayer and interlayer phosphorus atoms. The interlayer P\u2013P interactions are absent in two non\u2010metallic <jats:styled-content>FePSe<jats:sub>3<\/jats:sub><\/jats:styled-content> phases while after SMT the intralayer P\u2013P interactions weaken and the interlayer P\u2013P interactions appear.<\/jats:p>","DOI":"10.1002\/jcc.26416","type":"journal-article","created":{"date-parts":[[2020,9,28]],"date-time":"2020-09-28T22:02:03Z","timestamp":1601330523000},"page":"2610-2623","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Topological analysis of chemical bonding in the layered <scp>FePSe<sub>3<\/sub><\/scp> upon pressure\u2010induced phase transitions"],"prefix":"10.1002","volume":"41","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7423-6903","authenticated-orcid":false,"given":"Robert A.","family":"Evarestov","sequence":"first","affiliation":[{"name":"Department of Quantum Chemistry Saint Petersburg State University  St. Petersburg Russian Federation"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4641-6354","authenticated-orcid":false,"given":"Alexei","family":"Kuzmin","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics University of Latvia  Riga Latvia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,9,9]]},"reference":[{"key":"e_1_2_6_2_1","volume-title":"Atoms in molecules: A quantum theory","author":"Bader R. F. W.","year":"1994"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2017.04.009"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199702)18:3<416::AID-JCC11>3.0.CO;2-G"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1524\/zkri.220.5.399.65073"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.11.65"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13065-014-0068-x"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.5b11905"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2052520617006680"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2052520617006989"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-36218-1"},{"key":"e_1_2_6_13_1","doi-asserted-by":"crossref","first-page":"115","DOI":"10.11648\/j.ijctc.20190702.12","volume":"7","author":"Titah J. T.","year":"2019","journal-title":"Int. J. Comput. Theor. Chem."},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmmm.2019.02.042"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9RA01403A"},{"key":"e_1_2_6_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201903087"},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00269-011-0465-9"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00269-013-0583-7"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp401901k"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms10901"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.93.224111"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2053273317018381"},{"key":"e_1_2_6_23_1","doi-asserted-by":"publisher","DOI":"10.1080\/01411594.2018.1480782"},{"key":"e_1_2_6_24_1","doi-asserted-by":"publisher","DOI":"10.3390\/inorganics7120143"},{"key":"e_1_2_6_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b00220"},{"key":"e_1_2_6_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ceramint.2018.07.294"},{"key":"e_1_2_6_27_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2052252520001955"},{"key":"e_1_2_6_28_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-017-0012-2"},{"key":"e_1_2_6_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23662"},{"key":"e_1_2_6_30_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-04326-1"},{"key":"e_1_2_6_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic50197a018"},{"key":"e_1_2_6_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic50141a034"},{"key":"e_1_2_6_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/0038-1098(81)90253-2"},{"key":"e_1_2_6_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-3697(82)90156-1"},{"key":"e_1_2_6_35_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.100.174102"},{"key":"e_1_2_6_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.7b02134"},{"key":"e_1_2_6_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsaem.7b00101"},{"key":"e_1_2_6_38_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA06044H"},{"key":"e_1_2_6_39_1","first-page":"29393","volume":"12","author":"Hao Y.","year":"2020","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"e_1_2_6_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2018.12.055"},{"key":"e_1_2_6_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/0167-2738(86)90055-X"},{"key":"e_1_2_6_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2010.05.061"},{"key":"e_1_2_6_43_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26178"},{"key":"e_1_2_6_44_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1360"},{"key":"e_1_2_6_45_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26013"},{"key":"e_1_2_6_46_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.13.5188"},{"key":"e_1_2_6_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_6_48_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.121.266801"},{"key":"e_1_2_6_49_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4934716"},{"key":"e_1_2_6_50_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740588"},{"key":"e_1_2_6_51_1","doi-asserted-by":"publisher","DOI":"10.1107\/S205327331303091X"},{"key":"e_1_2_6_52_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20019"},{"key":"e_1_2_6_53_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.467882"},{"key":"e_1_2_6_54_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24033"},{"key":"e_1_2_6_55_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"e_1_2_6_56_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"e_1_2_6_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.5b05927"},{"key":"e_1_2_6_58_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.73.515"},{"key":"e_1_2_6_59_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.35.7097"},{"key":"e_1_2_6_60_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.38.12089"},{"key":"e_1_2_6_61_1","doi-asserted-by":"publisher","DOI":"10.1080\/0141159031000076110"},{"key":"e_1_2_6_62_1","unstructured":"V. Lua\u00f1a M. A. Blanco A. Costales P. Mari\u2010S\u00e1nchez A. M Pend\u00e1s 2007"},{"key":"e_1_2_6_63_1","volume-title":"Critical point theory in global analysis and differential geometry","author":"Morse M.","year":"1969"},{"key":"e_1_2_6_64_1","first-page":"1259","volume":"57","author":"Cremer D.","year":"1984","journal-title":"Croat. Chem. Acta"},{"key":"e_1_2_6_65_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1501133"},{"key":"e_1_2_6_66_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0108767304015260"},{"key":"e_1_2_6_67_1","volume-title":"Quantum Chemistry. Molecules, molecular systems and solids","author":"Tsirelson V. G.","year":"2014"},{"key":"e_1_2_6_68_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889811038970"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26416","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.26416","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26416","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,4]],"date-time":"2023-09-04T23:57:39Z","timestamp":1693871859000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.26416"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,9,9]]},"references-count":67,"journal-issue":{"issue":"31","published-print":{"date-parts":[[2020,12,5]]}},"alternative-id":["10.1002\/jcc.26416"],"URL":"https:\/\/doi.org\/10.1002\/jcc.26416","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,9,9]]},"assertion":[{"value":"2020-05-17","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-08-20","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-09-09","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}