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科研机构
过程工程研究所 [3]
福建物质结构研究所 [2]
北京大学 [1]
金属研究所 [1]
半导体研究所 [1]
内容类型
期刊论文 [8]
发表日期
2009 [8]
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First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 卷号: 30, 期号: 16, 页码: 2684-2693
作者:
Huang, Wen Lai
收藏
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浏览/下载:30/0
  |  
提交时间:2013/11/28
density functional theory
SrFeO2
electronic structure
magnetism
oxygen vacancy
Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2009, 卷号: 46, 期号: 4, 页码: 1076-1084
作者:
Huang, Wen Lai
;
Zhu, Qingshan
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2013/11/29
Density functional theory
Bismuth oxyhalide
Electronic structure
Relaxation
Photocatalyst
Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 卷号: 5, 期号: 10, 页码: 2787-2797
作者:
Huang, Wen Lai
;
Zhu, Qingshan
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2013/11/29
BRILLOUIN-ZONE INTEGRATIONS
DENSITY-FUNCTIONAL THEORY
ELECTRONIC-STRUCTURE
MAGNETIC-PROPERTIES
AB-INITIO
OXIDES
SIMULATIONS
ENERGIES
DEFECTS
SRFEO3
Electronic structures and mechanical properties of uranium monocarbide from first-principles lda plus u and gga plus u calculations
期刊论文
Physics letters a, 2009, 卷号: 373, 期号: 39, 页码: 3577-3581
作者:
Shi, Hongliang
;
Zhang, Ping
;
Li, Shu-Shen
;
Sun, Bo
;
Wang, Baotian
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/05/12
First-principle calculation
Lda plus u
Gga plus u
Elastic constants
Phonon dispersion
Chemical bonding, electronic, and magnetic properties of R3Co4Sn13 intermetallics (R=La, Ce, Sm, Gd, and Tb): Density functional calculations
期刊论文
Physical Review B, 2009, 卷号: 79, 期号: 9
G. H. Zhong, X. W. Lei and J. G. Mao
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浏览/下载:12/0
  |  
提交时间:2012/11/06
antiferromagnetic materials
band structure
bonds (chemical)
cerium
alloys
cobalt alloys
density functional theory
Fermi surface
ferromagnetic materials
gadolinium alloys
lanthanum alloys
magnetic
moments
samarium alloys
terbium alloys
tin alloys
type II
superconductors
brillouin-zone integrations
crystal-structure
rare-earth
ybrhsn
metals
transitions
ce3ir4sn13
stannides
transport
behavior
Chemical bonding, electronic, and magnetic properties of R3Co4Sn13 intermetallics (R=La, Ce, Sm, Gd, and Tb): Density functional calculations
期刊论文
Physical Review B, 2009, 卷号: 79, 期号: 9
G. H. Zhong, X. W. Lei and J. G. Mao
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浏览/下载:16/0
  |  
提交时间:2012/11/06
antiferromagnetic materials
band structure
bonds (chemical)
cerium
alloys
cobalt alloys
density functional theory
Fermi surface
ferromagnetic materials
gadolinium alloys
lanthanum alloys
magnetic
moments
samarium alloys
terbium alloys
tin alloys
type II
superconductors
brillouin-zone integrations
crystal-structure
rare-earth
ybrhsn
metals
transitions
ce3ir4sn13
stannides
transport
behavior
Lattice dynamics and phase transition of NiTi alloy
期刊论文
Solid State Communications, 2009, 卷号: 149, 期号: 47-48, 页码: 2164-2168
Z. Y. Zeng
;
C. E. Hu
;
L. C. Cai
;
X. R. Chen
;
F. Q. Jing
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2012/04/13
NiTi
Lattice dynamics
Phase transition
Density functional theory
shape-memory alloys
brillouin-zone integrations
augmented-wave method
neutron-diffraction
r-phase
martensite
retrofit
tini
Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations
期刊论文
physics letters a, 2009
Shi, Hongliang
;
Zhang, Ping
;
Li, Shu-Shen
;
Sun, Bo
;
Wang, Baotian
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
First-principle calculation
LDA plus U
GGA plus U
Elastic constants
Phonon dispersion
BRILLOUIN-ZONE INTEGRATIONS
NIO
DENSITY
DYNAMICS
SPECTRA
METALS
LSDA+U
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