First-principles calculation of the atomic structure of one-dimensional indium chains on Si(111): Convergence to a metastable structure

2007 ◽  
Vol 76 (3) ◽  
Author(s):  
Jun-Hyung Cho ◽  
Jung-Yup Lee
Keyword(s):  
Atomic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
One Dimensional ◽  
Metastable Structure

MgVPO4F as a one-dimensional Mg-ion conductor for Mg ion battery positive electrode: a first principles calculation

RSC Advances ◽  
2014 ◽  
Vol 4 (29) ◽  
pp. 15014-15017 ◽  
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Positive Electrode ◽  
First Principles Calculation ◽  
Ion Conductor ◽  
One Dimensional ◽  
First Time

MgVPO4F is proposed as a cathode material for rechargeable Mg ion batteries for the first time.

ChemInform Abstract: MgVPO4F as a One-Dimensional Mg-Ion Conductor for Mg Ion Battery Positive Electrode: A First Principles Calculation.

ChemInform ◽  
2014 ◽  
Vol 45 (34) ◽  
pp. no-no
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Positive Electrode ◽  
First Principles Calculation ◽  
Ion Conductor ◽  
One Dimensional

First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties

2015 ◽  
Vol 324 ◽  
pp. 205-211 ◽  
Author(s):  
Na Jin ◽  
Yanqing Yang ◽  
Xian Luo ◽  
Shuai Liu ◽  
Zhiyuan Xiao ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
Structure Stability

scholarly journals First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

2020 ◽  
Author(s):  
Gong Cheng ◽  
Yuqing Xiong ◽  
Hui Zhou ◽  
Yanchun He ◽  
Kaifeng Zhang ◽  
...  
Keyword(s):  
Charge Density ◽  
Atomic Structure ◽  
First Principles ◽  
Dominant Role ◽  
Covalent Bond ◽  
First Principles Calculation ◽  
Work Of Adhesion ◽  
Structure Stability ◽  
Partial Density ◽  
Electronic Interaction

Abstract The atomic structure, interface stability and electronic interaction of TaB2(0001)/SiC(111) interfaces were investigated by first principles study. The study found that the termination atom and stacking position are the key factors affecting the bonding strength and stability of the interface. On the basis of considering work of adhesion (Wad) and interfacial energy (γint), the Ta-TaB2/C-SiC centre-site stacked (Ta CS-C) and B-TaB2/C-SiC center-site stacked (B-CS-C) configurations were recognized as the most stable structures from ten different interface models. Electronic interaction of the two most stable interfaces were revealed by analyzing the charge density distribution, charge density difference and partial density of states (PDOS), and it was found that ionic and metallic bond coexisted in Ta CS-C interface, while covalent bond played a dominant role in B-CS-C interface.

Density Functional Theory Study of the Energy Landscapes for the Channeling of Li in LiFePO4

2019 ◽  
Vol 288 ◽  
pp. 98-103
Author(s):  
Batsaikhan Tankhilsaikhan ◽  
Semen Gorfman ◽  
Naran Tungalag ◽  
Norovsambuu Tuvjargal ◽  
Jav Davaasambuu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Energy Landscape ◽  
First Principles Calculation ◽  
Density Functional Theory Study ◽  
Energy Landscapes ◽  
Functional Theory ◽  
One Dimensional ◽  
Structure Relaxation

By adopting the first-principles calculation based on density functional theory (DFT), the diffuse pattern and the energy landscape for Li transfer in the LiFePO4 are investigated for the three different directions. The results of relaxed structure are compared with those of the non-relaxed structure and the energy barriers are significantly reduced and the effect of structure relaxation is most obvious for Li displacement along [100] direction. Energy barrier for the Li diffusion along [010] direction is lower than the other two direction in both calculation which indicates that the Li diffusion in LiFePO4 is one dimensional.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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