Structural and Electronic Properties of BaO/MgO(001)-type Interface Studied via Aberration-corrected Transmission Electron Microscopy and First-principles Calculations

2015 ◽  
Vol 31 (2) ◽  
pp. 205-209 ◽  
Author(s):  
Lei Deng ◽  
Shaobo Mi ◽  
Dong Chen ◽  
Yuanming Wang ◽  
Xiuliang Ma
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Transmission Electron ◽  
Structural And Electronic Properties ◽  
Aberration Corrected

First-principles calculations on atomic and electronic properties of Si(111)/6H-SiC(0001) heterojunction

2015 ◽  
Vol 29 (29) ◽  
pp. 1550182 ◽  
Author(s):  
Xiao-Min He ◽  
Zhi-Ming Chen ◽  
Lei Huang ◽  
Lian-Bi Li
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Work Of Adhesion ◽  
First Principles Calculations ◽  
Orientation Relationships ◽  
Transmission Electron ◽  
Structure And Bonding

Combining advanced transmission electron microscopy with high-precision first-principles calculations, the properties of Si(111)/[Formula: see text]/6H-SiC(0001) (Si-terminated and C-terminated) heterojunction interface, such as work of adhesion, geometry property, electronic structure and bonding nature, are studied. The experiments have demonstrated that interfacial orientation relationships of Si(111)/[Formula: see text]/6H-SiC(0001) heterojunction are [Formula: see text]-[Formula: see text] and Si(111)/6H-SiC(0001). Compared with C-terminated interface, Si-terminated interface has higher adhesion and less relaxation extent.

Size-dependent strain in fivefold twins of gold

2021 ◽  
Vol 77 (1) ◽  
pp. 93-98
Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Geometrical Constraint ◽  
Size Dependent ◽  
Transmission Electron ◽  
Dependent Strain ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Aberration Corrected

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.

Defect structures of the Cr2O3(11-20) surface: Effect of electron beam irradiation

2021 ◽  
Author(s):  
Wandong Xing ◽  
Haozhi Sha ◽  
Fanyan Meng ◽  
Rong Yu
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
Electron Beam Irradiation ◽  
Surface Effect ◽  
Defect Structures ◽  
First Principles Calculations ◽  
Beam Irradiation ◽  
Atomic Structures ◽  
Transmission Electron ◽  
Aberration Corrected

We have revealed the atomic structures and stability of the (11-20) surface of single crystal Cr2O3 combining aberration corrected transmission electron microscopy and first-principles calculations. It is found that the...

{111}-specific twinning structures in nonstoichiometric ZrC0.6with ordered carbon vacancies

2012 ◽  
Vol 46 (1) ◽  
pp. 43-47 ◽  
Author(s):  
Wentao Hu ◽  
Shaocun Liu ◽  
Bin Wen ◽  
Jianyong Xiang ◽  
Fusheng Wen ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Electron Diffraction ◽  
Interfacial Energy ◽  
First Principles ◽  
Great Reduction ◽  
Stacking Fault ◽  
First Principles Calculations ◽  
Selected Area Electron Diffraction ◽  
Transmission Electron

Twinning structures in ordered nonstoichiometric ZrC0.6have been investigated experimentally and theoretically.Viatransmission electron microscopy and selected area electron diffraction measurements, {111}-specific twins have been observed. Interestingly, two special types of twinning interfaces,i.e.(111)Cand (111)Zrinterfaces, are recognized to be formed as a result of the presence of ordered carbon vacancies. In contrast to the high stacking fault energy for twinning formation in stoichiometric ZrC, first-principles calculations indicate that the presence of ordered carbon vacancies leads to a great reduction in the twinning interfacial energy, thus favouring the stabilization of twinning structures in the ordered ZrC0.6.

Layered stacking characteristics of ternary zirconium aluminum carbides

2007 ◽  
Vol 22 (11) ◽  
pp. 3058-3066 ◽  
Author(s):  
Z.J. Lin ◽  
L.F. He ◽  
M.S. Li ◽  
J.Y. Wang ◽  
Y.C. Zhou
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
First Principles ◽  
Scanning Transmission Electron Microscopy ◽  
Structural Information ◽  
Atomic Resolution ◽  
Layered Crystal ◽  
First Principles Calculations ◽  
Transmission Electron ◽  
Scanning Transmission

Layered stacking characteristics of ternary Zr–Al–C carbides were investigated using scanning transmission electron microscopy (STEM). Three previously unknown compounds, i.e., Zr4Al3C6, Zr5Al6C9, and Zr7Al6C11 were identified. The present study extends the structural information of ternary Zr–Al–C ceramics. The influence of the thickness of the NaCl-type Zr-C slab on the elastic properties of ternary Zr–Al–C ceramics is discussed based on first-principles calculations. In addition, direct atomic-resolution observations illustrate the process for forming the unique layered crystal structures of ternary Zr–Al–C ceramics. These results also provide insights into the formation mechanism of layered ternary Zr–Al–C carbides.

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