{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T00:23:00Z","timestamp":1790900580463,"version":"4.1.0"},"reference-count":28,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2020,2,24]],"date-time":"2020-02-24T00:00:00Z","timestamp":1582502400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2020,5,30]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Pressure\u2010induced insulator\u2010to\u2010metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS<jats:sub>3<\/jats:sub>) using first\u2010principles calculations within the periodic linear combination of atomic orbitals method with hybrid Hartree\u2013Fock\u2010DFT B3LYP functional. Our calculations reproduce correctly the IMT at \u223c15\u2009GPa, which is accompanied by a reduction of the unit cell volume and of the vdW gap. We found from the detailed analysis of the projected density of states that the 3p states of phosphorus atoms contribute significantly at the bottom of the conduction band. As a result, the collapse of the band gap occurs due to changes in the electronic structure of FePS<jats:sub>3<\/jats:sub> induced by relative displacements of phosphorus or sulfur atoms along the <jats:italic>c<\/jats:italic>\u2010axis direction under pressure.<\/jats:p>","DOI":"10.1002\/jcc.26178","type":"journal-article","created":{"date-parts":[[2020,2,24]],"date-time":"2020-02-24T10:08:03Z","timestamp":1582538883000},"page":"1337-1344","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":32,"title":["Origin of pressure\u2010induced insulator\u2010to\u2010metal transition in the van der Waals compound FePS<sub>3<\/sub> from first\u2010principles calculations"],"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":[{"vocabulary":"crossref","role":"author"}]},{"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 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