scholarly journals First-principles study of electronic, atomic structures, phonon spectra and dielectric properties of calcium and cadmium apatites

2015 ◽  
Vol 22 (1) ◽  
pp. 79-92 ◽  
Author(s):  
A.P. Soroka ◽  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
Atomic Structures ◽  
First Principles Study ◽  
Phonon Spectra

First-principles study of dielectric properties of cerium oxide

2005 ◽  
Vol 486 (1-2) ◽  
pp. 136-140 ◽  
Author(s):  
Takenori Yamamoto ◽  
Hiroyoshi Momida ◽  
Tomoyuki Hamada ◽  
Tsuyoshi Uda ◽  
Takahisa Ohno
Keyword(s):  
Dielectric Properties ◽  
Cerium Oxide ◽  
First Principles ◽  
First Principles Study

First-principles Study of Electronic and Dielectric Properties of Polyoxymethylene

2011 ◽  
Author(s):  
H. R. Sreepad ◽  
K. P. S. S. Hembram ◽  
Umesh V. Waghmare ◽  
Alka B. Garg ◽  
R. Mittal ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
First Principles Study

Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)60-2N (N = 1–8): a first principles study

Nanoscale ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 3918-3929 ◽  
Author(s):  
Pu Wang ◽  
Lin Xiong ◽  
Xiangxiang Sun ◽  
Zhongyun Ma ◽  
Yong Pei
Keyword(s):  
First Principles ◽  
Gold Clusters ◽  
Structure Evolution ◽  
Atomic Structures ◽  
Ligand Structure ◽  
First Principles Study ◽  
Structure Patterns

The atomic structures of many atomically precise nanosized ligand protected gold clusters have been resolved recently.

Effect of cation vacancies on the optical and dielectric properties of KSr 2 Nb 5 O 15 : A first‐principles study

2019 ◽  
Vol 103 (3) ◽  
pp. 1912-1926
Author(s):  
Qian Chen ◽  
Feng Gao ◽  
Jie Xu ◽  
Changying Wu ◽  
Shuyao Cao ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
Cation Vacancies ◽  
First Principles Study ◽  
O 15

First-Principles Study of Nanofacet Formation on 4H-SiC(0001) Surface

2014 ◽  
Vol 778-780 ◽  
pp. 201-205
Author(s):  
Keisuke Sawada ◽  
Jun Ichi Iwata ◽  
Atsushi Oshiyama
Keyword(s):  
Surface Energy ◽  
Total Energy ◽  
First Principles ◽  
Atomic Layer ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
First Principles Study ◽  
Energy Variation ◽  
The Difference ◽  
Facet Formation

We perform the first-principles calculations on the 4H-SiC(0001) surface and clarify the mechanism of the facet formation. We first identify atomic structures of single-, double- and quadribilayer steps and find that the single-bilayer (SB) step has the lowest total energy among these three step structures. Then, we reveal that the nanofacet consisting of SB steps is more energetically stable than the equally spaced SB step and the surface-energy variation caused by the difference of stacking sequences of the bi-atomic layer near the surface is an important factor of the facet formation.

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (001) surface

2007 ◽  
Vol 601 (23) ◽  
pp. 5412-5418 ◽  
Author(s):  
Meng-Qiu Cai ◽  
Chun-Hong Tang ◽  
Xin Tan ◽  
Hui-Qiu Deng ◽  
Wang-Yu Hu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Atomic Structures ◽  
First Principles Study
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