The detailed crystal and electronic structures of the cotunnite-type ZrO<sub>2</sub>

The detailed crystal and electronic structures of the cotunnite-type ZrO₂

详细信息查看全文

作者：Yan Zhang^a ; ^{yan.zhang@chd.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Li Duan^a ; Vincent Ji^b
关键词：A ; Oxides ; C ; Crystal structures ; C ; Electronic structures ; D ; Crystal-field splitting ; E ; First-principles
刊名：Solid State Communications
出版年：2016
出版时间：July 2016
年：2016
卷：239
期：Complete
页码：27-31
全文大小：1190 K

文摘

The detailed crystal and orbital-decomposed electronic structures of cotunnite-type ZrO₂ have been investigated by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation as well as taking into account on-site Coulomb repulsive interaction (GGA+U). The optimized structure shows that the n id="mmlsi0001" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0001.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=85ae13b9b0e64a90d0849e4391597c8c" title="Click to view the MathML source">O_In>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">I}

n>n>n> and n id="mmlsi0002" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0002.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=806929c9a993b10b3ddf9a68e0395f5a" title="Click to view the MathML source">O_IIn>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">II}

n>n>n> anions are surrounded by an arbitrary tetrahedron of four Zr cations and an arbitrary pentahedron of five Zr cations, respectively, in turn, the Zr cation is surrounded by an arbitrary tetrakaidecahedron formed by nine oxygen ligands. Although one more Zr cation is coordinated to n id="mmlsi0002" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0002.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=806929c9a993b10b3ddf9a68e0395f5a" title="Click to view the MathML source">O_IIn>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">II}

n>n>n>, the larger bond lengths between n id="mmlsi0002" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0002.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=806929c9a993b10b3ddf9a68e0395f5a" title="Click to view the MathML source">O_IIn>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">II}

n>n>n> and its adjacent five Zr cations (n id="mmlsi0006" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0006.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=f077163e6061bb862b5901e50c38f64e" title="Click to view the MathML source">d_{O_II−Zr}n>n class="mathContainer hidden">n class="mathCode">

{nt="normal">d}_{{nt="normal">O}_{nt="normal">II} &minus; nt="normal">Zr}

n>n>n>) than those between n id="mmlsi0001" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0001.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=85ae13b9b0e64a90d0849e4391597c8c" title="Click to view the MathML source">O_In>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">I}

n>n>n> and its adjacent four Zr cations (n id="mmlsi0005" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0005.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=16f611f6ce7965b769f44f8fbe02fe89" title="Click to view the MathML source">d_{O_I−Zr}n>n class="mathContainer hidden">n class="mathCode">

{nt="normal">d}_{{nt="normal">O}_{nt="normal">I} &minus; nt="normal">Zr}

n>n>n>) makes density of states (DOS) of n id="mmlsi0007" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0007.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=1e2ed3eefdd315dd1575c34220d20375" title="Click to view the MathML source">sn>n class="mathContainer hidden">n class="mathCode">

nt="normal">s

n>n>n> and three n id="mmlsi0008" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0008.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=59216284207b5805ecbbd808ecac87dc" title="Click to view the MathML source">pn>n class="mathContainer hidden">n class="mathCode">

nt="normal">p

n>n>n> (n id="mmlsi0009" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0009.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=46dbec58f86a824c030104308f2731eb" title="Click to view the MathML source">p_xn>n class="mathContainer hidden">n class="mathCode">

{nt="italic">p}_{nt="italic">x}

n>n>n>, n id="mmlsi0010" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0010.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=20bd265feee8560631598447d6cc48c2" title="Click to view the MathML source">p_yn>n class="mathContainer hidden">n class="mathCode">

{nt="italic">p}_{nt="italic">y}

n>n>n> and n id="mmlsi0011" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0011.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=fa435d059f1fd364fedb48dbe0ec8994" title="Click to view the MathML source">p_zn>n class="mathContainer hidden">n class="mathCode">

{nt="italic">p}_{nt="italic">z}

n>n>n>) states of the n id="mmlsi0002" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0002.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=806929c9a993b10b3ddf9a68e0395f5a" title="Click to view the MathML source">O_IIn>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">II}

n>n>n> anion driving down in lower energy region and driving up in higher energy region. No crystal-field splitting is observed between three n id="mmlsi0008" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0008.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=59216284207b5805ecbbd808ecac87dc" title="Click to view the MathML source">pn>n class="mathContainer hidden">n class="mathCode">

nt="normal">p

{nt="italic">p}_{nt="italic">x}

{nt="italic">p}_{nt="italic">y}

{nt="italic">p}_{nt="italic">z}

n>n>n>) states of anions n id="mmlsi0001" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0001.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=85ae13b9b0e64a90d0849e4391597c8c" title="Click to view the MathML source">O_In>n class="mathContainer hidden">n class="mathCode">

{nt="normal">O}_{nt="normal">I}

{nt="normal">O}_{nt="normal">II}

n>n>n> (between three n id="mmlsi0008" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0008.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=59216284207b5805ecbbd808ecac87dc" title="Click to view the MathML source">pn>n class="mathContainer hidden">n class="mathCode">

nt="normal">p

{nt="italic">p}_{nt="italic">x}

{nt="italic">p}_{nt="italic">y}

{nt="italic">p}_{nt="italic">z}

n>n>n>) states and five n id="mmlsi0012" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0012.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=c3cc63b5826ccb77a88672d4a2aa000d" title="Click to view the MathML source">dn>n class="mathContainer hidden">n class="mathCode">

nt="normal">d

n>n>n> (n id="mmlsi0013" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0013.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=ab42cb8cca6b23db8475565e00f45977" title="Click to view the MathML source">d_xyn>n class="mathContainer hidden">n class="mathCode">

{nt="italic">d}_{nt="italic">xy}

n>n>n>, n id="mmlsi0014" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0014.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=4131f34730682d655cdfdc253b19fda2" title="Click to view the MathML source">d_yzn>n class="mathContainer hidden">n class="mathCode">

{nt="italic">d}_{nt="italic">yz}

n>n>n>, n id="mmlsi0015" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0015.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=b9616bfa365add2a3898472c77a0e5e5" title="Click to view the MathML source">d_xzn>n class="mathContainer hidden">n class="mathCode">

{nt="italic">d}_{nt="italic">xz}

n>n>n>, n id="mmlsi0016" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0016.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=321a2b9af6b187f066486d0906f376f4" title="Click to view the MathML source">d_z²n>n class="mathContainer hidden">n class="mathCode">

{nt="italic">d}_{{nt="italic">z}^{n>2 n>}}

n>n>n> and n id="mmlsi0017" class="mathmlsrc">n class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S003810981630045X&_mathId=si0017.gif&_user=111111111&_pii=S003810981630045X&_rdoc=1&_issn=00381098&md5=0e10c62d52b8d15fa8f83dbfaa83d6cf" title="Click to view the MathML source">d_x²-y²n>n class="mathContainer hidden">n class="mathCode">

{nt="italic">d}_{{nt="italic">x}^{n>2 n>} {- nt="italic">y}^{n>2 n>}}

n>n>n>) states of cation Zr) is resulted from the arrangements of the surrounding cations (anions) do not have any symmetry. The additional covalent character upon Zr–O ionic bonds is attributed to the hybridization of itinerant Zr(5s) and less filled Zr(4d) states to the separated O(2s) and O(2p) states.

地址：北京市海淀区学院路29号邮编：100083

电话：办公室：(+86 10)66554848；文献借阅、咨询服务、科技查新：66554700