Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line
Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by ab initio calculations a systematical study on the structural and electronic properties of MP 4 (M = Cr, Mo, W) phosphides in monoclinic C 2/ c ( C 2 h 6 ) symmetry. Their dynamical stabili...
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| description | Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by
ab initio
calculations a systematical study on the structural and electronic properties of
MP
4
(M = Cr, Mo, W) phosphides in monoclinic
C
2/
c
(
C
2
h
6
) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that
CrP
4
is a semiconductor with an indirect band gap of 0.47 eV in association with the
p
orbital of P atoms, while
MoP
4
is a Dirac semimetal with an isolated nodal point at the
Γ
point and
WP
4
is a topological nodal line semimetal with a closed nodal ring inside the first Brillouin zone relative to the
d
orbital of Mo and W atoms, respectively. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from
VB-MP
4
to VIIB-
MP
4
compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds. |
| doi_str_mv | 10.1038/s41598-020-68349-9 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_7359338</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2423800977</sourcerecordid><originalsourceid>FETCH-LOGICAL-c451t-470ebd40aadef76080f78566181906ccd8abe06d248ec120142c113f90e684d53</originalsourceid><addsrcrecordid>eNp9kU1v1DAQhi0EotXSP8DJEpciNdSfiX0ACa34krrAAcTRyjqTravEE-ykiH-Pu1tB6aFzmLE0z_tqrJeQ55y94kya86y4tqZiglW1kcpW9hE5FkzpSkghHt95H5GTnK9YKS2s4vYpOZKirrnQ9TGJn_EaBgoD-DlhDJ5OCSdIc4BMsacjRvRDuFlsvip6uqGv6Tqd0Q2e0R8vqcdxwiV2mf4K8yXFtJ-4zHTGCQfcBd8ONGJXenGBZ-RJ3w4ZTm7ninx__-7b-mN18eXDp_Xbi8orzedKNQy2nWJt20Hf1MywvjG63Gy4ZbX3nWm3wOpOKAOeC8aV8JzL3jKojeq0XJE3B99p2Y7QeYhzagc3pTC26bfDNrj_NzFcuh1eu0ZqK6UpBqe3Bgl_LpBnN4bsYRjaCLhkJ5SQhjHbNAV9cQ-9wiXF8r09JaWWJbEVEQfKJ8w5Qf_3GM7cTaLukKgribp9os4WkTyIcoHjDtI_6wdUfwCG1KFp</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2423335310</pqid></control><display><type>article</type><title>Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line</title><source>DOAJ Directory of Open Access Journals</source><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><source>Springer Nature OA Free Journals</source><source>Nature Free</source><source>PubMed Central</source><source>Alma/SFX Local Collection</source><source>Free Full-Text Journals in Chemistry</source><creator>Khan, Muhammad Rizwan ; Bu, Kun ; Chai, Jun-Shuai ; Wang, Jian-Tao</creator><creatorcontrib>Khan, Muhammad Rizwan ; Bu, Kun ; Chai, Jun-Shuai ; Wang, Jian-Tao</creatorcontrib><description>Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by
ab initio
calculations a systematical study on the structural and electronic properties of
MP
4
(M = Cr, Mo, W) phosphides in monoclinic
C
2/
c
(
C
2
h
6
) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that
CrP
4
is a semiconductor with an indirect band gap of 0.47 eV in association with the
p
orbital of P atoms, while
MoP
4
is a Dirac semimetal with an isolated nodal point at the
Γ
point and
WP
4
is a topological nodal line semimetal with a closed nodal ring inside the first Brillouin zone relative to the
d
orbital of Mo and W atoms, respectively. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from
VB-MP
4
to VIIB-
MP
4
compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds.</description><identifier>ISSN: 2045-2322</identifier><identifier>EISSN: 2045-2322</identifier><identifier>DOI: 10.1038/s41598-020-68349-9</identifier><identifier>PMID: 32661256</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>639/301 ; 639/766 ; Chromium ; Humanities and Social Sciences ; Laboratories ; Metals ; multidisciplinary ; Phosphorus ; Science ; Science (multidisciplinary) ; Symmetry ; Transition metals</subject><ispartof>Scientific reports, 2020-07, Vol.10 (1), p.11502-11502, Article 11502</ispartof><rights>The Author(s) 2020</rights><rights>The Author(s) 2020. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c451t-470ebd40aadef76080f78566181906ccd8abe06d248ec120142c113f90e684d53</citedby><cites>FETCH-LOGICAL-c451t-470ebd40aadef76080f78566181906ccd8abe06d248ec120142c113f90e684d53</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7359338/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7359338/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27903,27904,41099,42168,51555,53770,53772</link.rule.ids></links><search><creatorcontrib>Khan, Muhammad Rizwan</creatorcontrib><creatorcontrib>Bu, Kun</creatorcontrib><creatorcontrib>Chai, Jun-Shuai</creatorcontrib><creatorcontrib>Wang, Jian-Tao</creatorcontrib><title>Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line</title><title>Scientific reports</title><addtitle>Sci Rep</addtitle><description>Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by
ab initio
calculations a systematical study on the structural and electronic properties of
MP
4
(M = Cr, Mo, W) phosphides in monoclinic
C
2/
c
(
C
2
h
6
) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that
CrP
4
is a semiconductor with an indirect band gap of 0.47 eV in association with the
p
orbital of P atoms, while
MoP
4
is a Dirac semimetal with an isolated nodal point at the
Γ
point and
WP
4
is a topological nodal line semimetal with a closed nodal ring inside the first Brillouin zone relative to the
d
orbital of Mo and W atoms, respectively. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from
VB-MP
4
to VIIB-
MP
4
compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds.</description><subject>639/301</subject><subject>639/766</subject><subject>Chromium</subject><subject>Humanities and Social Sciences</subject><subject>Laboratories</subject><subject>Metals</subject><subject>multidisciplinary</subject><subject>Phosphorus</subject><subject>Science</subject><subject>Science (multidisciplinary)</subject><subject>Symmetry</subject><subject>Transition metals</subject><issn>2045-2322</issn><issn>2045-2322</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9kU1v1DAQhi0EotXSP8DJEpciNdSfiX0ACa34krrAAcTRyjqTravEE-ykiH-Pu1tB6aFzmLE0z_tqrJeQ55y94kya86y4tqZiglW1kcpW9hE5FkzpSkghHt95H5GTnK9YKS2s4vYpOZKirrnQ9TGJn_EaBgoD-DlhDJ5OCSdIc4BMsacjRvRDuFlsvip6uqGv6Tqd0Q2e0R8vqcdxwiV2mf4K8yXFtJ-4zHTGCQfcBd8ONGJXenGBZ-RJ3w4ZTm7ninx__-7b-mN18eXDp_Xbi8orzedKNQy2nWJt20Hf1MywvjG63Gy4ZbX3nWm3wOpOKAOeC8aV8JzL3jKojeq0XJE3B99p2Y7QeYhzagc3pTC26bfDNrj_NzFcuh1eu0ZqK6UpBqe3Bgl_LpBnN4bsYRjaCLhkJ5SQhjHbNAV9cQ-9wiXF8r09JaWWJbEVEQfKJ8w5Qf_3GM7cTaLukKgribp9os4WkTyIcoHjDtI_6wdUfwCG1KFp</recordid><startdate>20200713</startdate><enddate>20200713</enddate><creator>Khan, Muhammad Rizwan</creator><creator>Bu, Kun</creator><creator>Chai, Jun-Shuai</creator><creator>Wang, Jian-Tao</creator><general>Nature Publishing Group UK</general><general>Nature Publishing Group</general><scope>C6C</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88A</scope><scope>88E</scope><scope>88I</scope><scope>8FE</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BHPHI</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>LK8</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>M7P</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20200713</creationdate><title>Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line</title><author>Khan, Muhammad Rizwan ; Bu, Kun ; Chai, Jun-Shuai ; Wang, Jian-Tao</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c451t-470ebd40aadef76080f78566181906ccd8abe06d248ec120142c113f90e684d53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>639/301</topic><topic>639/766</topic><topic>Chromium</topic><topic>Humanities and Social Sciences</topic><topic>Laboratories</topic><topic>Metals</topic><topic>multidisciplinary</topic><topic>Phosphorus</topic><topic>Science</topic><topic>Science (multidisciplinary)</topic><topic>Symmetry</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Khan, Muhammad Rizwan</creatorcontrib><creatorcontrib>Bu, Kun</creatorcontrib><creatorcontrib>Chai, Jun-Shuai</creatorcontrib><creatorcontrib>Wang, Jian-Tao</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Biology Database (Alumni Edition)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Natural Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>ProQuest Biological Science Collection</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Science Database</collection><collection>Biological Science Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Scientific reports</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Khan, Muhammad Rizwan</au><au>Bu, Kun</au><au>Chai, Jun-Shuai</au><au>Wang, Jian-Tao</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line</atitle><jtitle>Scientific reports</jtitle><stitle>Sci Rep</stitle><date>2020-07-13</date><risdate>2020</risdate><volume>10</volume><issue>1</issue><spage>11502</spage><epage>11502</epage><pages>11502-11502</pages><artnum>11502</artnum><issn>2045-2322</issn><eissn>2045-2322</eissn><abstract>Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by
ab initio
calculations a systematical study on the structural and electronic properties of
MP
4
(M = Cr, Mo, W) phosphides in monoclinic
C
2/
c
(
C
2
h
6
) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that
CrP
4
is a semiconductor with an indirect band gap of 0.47 eV in association with the
p
orbital of P atoms, while
MoP
4
is a Dirac semimetal with an isolated nodal point at the
Γ
point and
WP
4
is a topological nodal line semimetal with a closed nodal ring inside the first Brillouin zone relative to the
d
orbital of Mo and W atoms, respectively. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from
VB-MP
4
to VIIB-
MP
4
compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>32661256</pmid><doi>10.1038/s41598-020-68349-9</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; Springer Nature OA Free Journals; Nature Free; PubMed Central; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | 639/301 639/766 Chromium Humanities and Social Sciences Laboratories Metals multidisciplinary Phosphorus Science Science (multidisciplinary) Symmetry Transition metals |
| title | Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line |
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