Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene

By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La₁phenanthrene are obtained by relaxation of atomic positions from various initial structures...

Celý popis

Uložené v:
Podrobná bibliografia
Vydané v:The Journal of chemical physics Ročník 139; číslo 20; s. 204709
Hlavní autori: Yan, Xun-Wang, Huang, Zhongbing, Lin, Hai-Qing
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: United States 28.11.2013
ISSN:1089-7690, 1089-7690
On-line prístup:Zistit podrobnosti o prístupe
Tagy: Pridať tag
Žiadne tagy, Buďte prvý, kto otaguje tento záznam!
Abstract By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La₁phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy bands crossing the Fermi level, while the structure-II displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-I. The most striking feature of La₁phenanthrene is that La 5d electrons make a significant contribution to the total density of state around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene.
AbstractList By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La₁phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy bands crossing the Fermi level, while the structure-II displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-I. The most striking feature of La₁phenanthrene is that La 5d electrons make a significant contribution to the total density of state around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene.By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La₁phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy bands crossing the Fermi level, while the structure-II displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-I. The most striking feature of La₁phenanthrene is that La 5d electrons make a significant contribution to the total density of state around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene.
By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La₁phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy bands crossing the Fermi level, while the structure-II displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-I. The most striking feature of La₁phenanthrene is that La 5d electrons make a significant contribution to the total density of state around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene.
Author Lin, Hai-Qing
Yan, Xun-Wang
Huang, Zhongbing
Author_xml – sequence: 1
  givenname: Xun-Wang
  surname: Yan
  fullname: Yan, Xun-Wang
  organization: Beijing Computational Science Research Center, Beijing 100084, China
– sequence: 2
  givenname: Zhongbing
  surname: Huang
  fullname: Huang, Zhongbing
– sequence: 3
  givenname: Hai-Qing
  surname: Lin
  fullname: Lin, Hai-Qing
BackLink https://www.ncbi.nlm.nih.gov/pubmed/24289371$$D View this record in MEDLINE/PubMed
BookMark eNpNkElLBDEQhYOMOIse_AOSo5ces_WSowxuMODF5dikkwrT2pNusxzm3xtxBE_1vsej6lFLNHOjA4QuKVlTUvEbuhYNZ5WUJ2hBSSOLupJk9k_P0TKED0IIrZk4Q3MmWCN5TRfo8005bMDjd6WGkJULfTxgm5yO_ejUgENM5oBHi-MOMvikY_LZV85gGEBHP7pe48mPE_jYQ_jJblVhMhs87cApF3ceHJyjU5uPwMVxrtDr_d3L5rHYPj88bW63hc6VYlHKjnMJrKwNdIYJSyvgwK2RRhmQnbW6ycCE6BpTStJAXVc0e0oZ3TXAVuj6d2_u9JUgxHbfBw3DoByMKbRUVEJIzsoyR6-O0dTtwbST7_fKH9q_B7FviDRrFA
ContentType Journal Article
DBID NPM
7X8
DOI 10.1063/1.4832699
DatabaseName PubMed
MEDLINE - Academic
DatabaseTitle PubMed
MEDLINE - Academic
DatabaseTitleList MEDLINE - Academic
PubMed
Database_xml – sequence: 1
  dbid: NPM
  name: PubMed
  url: http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed
  sourceTypes: Index Database
– sequence: 2
  dbid: 7X8
  name: MEDLINE - Academic
  url: https://search.proquest.com/medline
  sourceTypes: Aggregation Database
DeliveryMethod no_fulltext_linktorsrc
Discipline Chemistry
Physics
EISSN 1089-7690
ExternalDocumentID 24289371
Genre Journal Article
GroupedDBID ---
-DZ
-ET
-~X
123
1UP
2-P
29K
4.4
53G
5VS
85S
AAAAW
AABDS
AAGWI
AAPUP
AAYIH
ABJGX
ABPPZ
ABRJW
ABZEH
ACBRY
ACLYJ
ACNCT
ACZLF
ADCTM
ADMLS
AEJMO
AENEX
AFATG
AFHCQ
AGKCL
AGLKD
AGMXG
AGTJO
AHSDT
AJJCW
AJQPL
ALEPV
ALMA_UNASSIGNED_HOLDINGS
AQWKA
ATXIE
AWQPM
BDMKI
BPZLN
CS3
D-I
DU5
EBS
EJD
F5P
FDOHQ
FFFMQ
HAM
M6X
M71
M73
N9A
NPM
NPSNA
O-B
P0-
P2P
RIP
RNS
ROL
RQS
TN5
TWZ
UPT
WH7
YQT
YZZ
~02
7X8
ABUFD
ID FETCH-LOGICAL-c371t-59b339e257debd24f16e3e3fd9dade9bffc8fd9244b8d5908e7761c8faadcb8e2
IEDL.DBID 7X8
ISICitedReferencesCount 9
ISICitedReferencesURI http://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=Summon&SrcAuth=ProQuest&DestLinkType=CitingArticles&DestApp=WOS_CPL&KeyUT=000327717000038&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D
ISSN 1089-7690
IngestDate Sun Nov 09 12:10:47 EST 2025
Mon Jul 21 05:55:52 EDT 2025
IsPeerReviewed true
IsScholarly true
Issue 20
Language English
LinkModel DirectLink
MergedId FETCHMERGED-LOGICAL-c371t-59b339e257debd24f16e3e3fd9dade9bffc8fd9244b8d5908e7761c8faadcb8e2
Notes ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
PMID 24289371
PQID 1464493255
PQPubID 23479
ParticipantIDs proquest_miscellaneous_1464493255
pubmed_primary_24289371
PublicationCentury 2000
PublicationDate 2013-Nov-28
20131128
PublicationDateYYYYMMDD 2013-11-28
PublicationDate_xml – month: 11
  year: 2013
  text: 2013-Nov-28
  day: 28
PublicationDecade 2010
PublicationPlace United States
PublicationPlace_xml – name: United States
PublicationTitle The Journal of chemical physics
PublicationTitleAlternate J Chem Phys
PublicationYear 2013
SSID ssj0001724
Score 2.1516967
Snippet By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped...
SourceID proquest
pubmed
SourceType Aggregation Database
Index Database
StartPage 204709
Title Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
URI https://www.ncbi.nlm.nih.gov/pubmed/24289371
https://www.proquest.com/docview/1464493255
Volume 139
WOSCitedRecordID wos000327717000038&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D
hasFullText
inHoldings 1
isFullTextHit
isPrint
link http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1LS8NAEF7UKnrxUV_1xQpeV7PZJJs9iRSLh1p60Npb2SeIkNS2-vudSVJ6E8FLyIYshNnZmS-zw_cRchO0CKmwnkEuzliijEKZl5zlaeyd5ImXlWjfqC8Hg3w8VsOm4DZv2iqXMbEK1K60WCO_gx2dJAA20vR--slQNQpPVxsJjXXSEgBlsKVLjlds4ZCck7rBXjEJv4FLZqFM3PHbBHw5U78gyyrD9Pb--237ZLfBlvShdoYDsuaLNtnuLiXd2mSr6ve080PyMdIFdX5G3zT4H9wV2JtBMcvVxUFa8c7SMlBAiLRmmUWGDqoLR1faOXSKxfwZsrLiu33NHIwdxc4xjRoMEEqPyGvv8aX7xBrdBWaF5AuWKiOE8rCZnTcuTgLPvPAiOOW088qEYHMYADAwuUPNdC9lxuGZ1s6a3MfHZKMoC39KqE0jG4UQosgYgA7WWMelTmKYLSMj0g65Xlp0ArbAwwpd-PJrPlnZtENO6mWZTGsCjgnACoRZ_OwPs8_JTowKFpyzOL8grQBW9Zdk034v3uezq8ph4DoYPv8AofbNqw
linkProvider ProQuest
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Van+der+Waals+density+functional+study+of+the+structural+and+electronic+properties+of+La-doped+phenanthrene&rft.jtitle=The+Journal+of+chemical+physics&rft.au=Yan%2C+Xun-Wang&rft.au=Huang%2C+Zhongbing&rft.au=Lin%2C+Hai-Qing&rft.date=2013-11-28&rft.issn=1089-7690&rft.eissn=1089-7690&rft.volume=139&rft.issue=20&rft.spage=204709&rft_id=info:doi/10.1063%2F1.4832699&rft.externalDBID=NO_FULL_TEXT
thumbnail_l http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1089-7690&client=summon
thumbnail_m http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1089-7690&client=summon
thumbnail_s http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1089-7690&client=summon