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兰州理工大学 [10]
金属研究所 [10]
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数学与系统科学研究院 [4]
高能物理研究所 [3]
清华大学 [2]
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Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP Advances, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2020/11/14
Electronic structure
Energy gap
Germanium compounds
Microelectronics
Silicon nitride
Charge difference
First-principles simulations
Formation energies
Generalized gradient approximations
Indirect band gap
Micro-electronic devices
Mulliken populations
Perdew-burke-ernzerhof
Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP Advances, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2022/02/17
Electronic structure
Energy gap
Germanium compounds
Microelectronics
Semiconducting germanium
Silicon nitride
Charge difference
First-principles simulations
Formation energies
Generalized gradient approximations
Indirect band gap
Micro-electronic devices
Mulliken populations
Perdew-burke-ernzerhof
Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP ADVANCES, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/11/15
MODIFIED POISSON-NERNST-PLANCK MODEL WITH ACCURATE COULOMB CORRELATION IN VARIABLE MEDIA
期刊论文
SIAM JOURNAL ON APPLIED MATHEMATICS, 2018, 卷号: 78, 期号: 1, 页码: 226-245
作者:
Liu, Pei
;
Ji, Xia
;
Xu, Zhenli
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  |  
浏览/下载:42/0
  |  
提交时间:2018/07/30
charge transport
ion correlation
continuum theory for electrostatics
asymptotic expansion
Green's function
Poisson-Nernst-Planck equations
Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 141, 页码: 49-58
作者:
Qi, YJ
;
Dong, LY
;
Sun, SJ
;
Wei, FX
;
Deng, ZY
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/09/24
Lead-free halide double perovskite
Elastic properties
Thermal expansion
Density functional theory
High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide
期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2018, 卷号: 203, 页码: 362-373
作者:
Bioud, Nadhira
;
Kassali, Kamel
;
Sun, Xiao-Wei
;
Song, Ting
;
Khenata, Rabah
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  |  
浏览/下载:1/0
  |  
提交时间:2019/11/15
Inorganic compounds
Ab initio calculations
Phase transitions
Elastic properties
Thermodynamic properties
Structural, electronic, and thermodynamic properties of curium dioxide: density functional theory calculations
期刊论文
Physical review b, 2017, 卷号: 96, 期号: 23, 页码: 13
作者:
Hou, Ling
;
Li, Wei-Dong
;
Wang, Fangwei
;
Eriksson, Olle
;
Wang, Bao-Tian
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  |  
浏览/下载:33/0
  |  
提交时间:2019/04/23
Thermal expansion, heat capacity and Gruneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model
期刊论文
SOLID STATE COMMUNICATIONS, 2017, 卷号: 253, 页码: 19-23
作者:
Liu, Z. J.
;
Song, T.
;
Sun, X. W.
;
Ma, Q.
;
Wang, T.
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/11/15
A. Ir2P
D. Thermal expansion
D. Heat capacity
D. Gruneisen parameter
Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model
期刊论文
Solid State Communications, 2017, 卷号: 253, 页码: 19-23
作者:
Liu, Z. J.
;
Song, T.
;
Sun, X. W.
;
Ma, Q.
;
Wang, T.
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Calculations
Density functional theory
Expansion
Harmonic analysis
Iridium compounds
Phonons
Specific heat
Temperature
Thermal expansion
Time varying systems
A. Ir2P
Constant pressures
First-principles calculation
Generalized gradient approximations
Harmonic approximation
Quasi-harmonic Debye model
Thermal expansion coefficients
Whole pressure ranges
A first-principles study on magnetic properties of the intrinsic defects in rutile TiO2
期刊论文
ACTA PHYSICA SINICA, 2017, 卷号: 66, 页码: 14
作者:
Lin Qiao-Lu
;
Li Gong-Ping
;
Xu Nan-Nan
;
Liu Huan
;
Wang Cang-Long
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2018/05/31
first-principles
intrinsic defect
density of states
magnetization
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