Crystal Growth and First-Principles Calculations of the Mid-IR Laser Crystal Dy3+:PbGa2S4

2020 ◽  
Vol 20 (2) ◽  
pp. 845-850
Author(s):  
Changbao Huang ◽  
Youbao Ni ◽  
Haixin Wu ◽  
Zhenyou Wang ◽  
Pengfei Jiang ◽  
...  
Keyword(s):  
Crystal Growth ◽  
First Principles ◽  
Laser Crystal ◽  
First Principles Calculations ◽  
Ir Laser

Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

2016 ◽  
Vol 18 (27) ◽  
pp. 18549-18554 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Yao Niu ◽  
Wei-Guang Chen ◽  
Ming-Sheng Tang ◽  
Jun-Hyung Cho
Keyword(s):  
Thin Film ◽  
Crystal Growth ◽  
First Principles ◽  
Self Assembly ◽  
Catalytic Reactions ◽  
Semiconductor Surface ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Thin Film Epitaxy ◽  
Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

scholarly journals Crystal Growth Prediction by First-Principles Calculations for Epitaxial Piezoelectric Thin Films

2009 ◽  
Vol 3 (1) ◽  
pp. 264-274 ◽  
Author(s):  
Hwisim HWANG ◽  
Yasutomo UETSUJI ◽  
Sei-ichiro SAKATA ◽  
Kazuyoshi TSUCHIYA ◽  
Eiji NAKAMACHI
Keyword(s):  
Thin Films ◽  
Crystal Growth ◽  
First Principles ◽  
First Principles Calculations ◽  
Growth Prediction ◽  
Piezoelectric Thin Films

scholarly journals Crystal Growth Prediction by First-Principles Calculations for Epitaxial Piezoelectric Thin Films

2008 ◽  
Vol 74 (741) ◽  
pp. 763-769 ◽  
Author(s):  
Yasutomo UETSUJI ◽  
Fishim HWANG ◽  
Sei-ichiro SAKATA ◽  
Kazuyoshi TSUCHIYA ◽  
Eiji NAKAMACHI
Keyword(s):  
Thin Films ◽  
Crystal Growth ◽  
First Principles ◽  
First Principles Calculations ◽  
Growth Prediction ◽  
Piezoelectric Thin Films

Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1−xSnxO2 α-quartz phase

CrystEngComm ◽  
2018 ◽  
Vol 20 (46) ◽  
pp. 7479-7485
Author(s):  
D. Clavier ◽  
P. Hermet ◽  
A. Van der Lee ◽  
J. Haines ◽  
O. Cambon
Keyword(s):  
Crystal Growth ◽  
First Principles ◽  
Piezoelectric Properties ◽  
Piezoelectric Constant ◽  
First Principles Calculations ◽  
Hydrothermal Crystal Growth

First principles calculations of the α-quartz phase of Si1−xSnxO2 predict great benefits of the substitution of Si by Sn with d11 piezoelectric constant. Moreover, the substitution with Sn atoms is more efficient than with Ge atoms.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

FIRST--PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY

2010 ◽  
Vol 2010 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Dianwu ZHOU ◽  
Shaohua XU ◽  
Fuquan ZHANG ◽  
Ping PENG ◽  
Jinshui LIU
Keyword(s):  
Magnesium Alloy ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations

First-principles calculations of the local magnetic properties of face-centred cubic disordered Fe-Pd alloys

1993 ◽  
Vol 5 (30) ◽  
pp. 5343-5352 ◽  
Author(s):  
Cai-Jian Wang ◽  
Luo He-Lie ◽  
Zeng Zhi ◽  
Zheng-Qing-Qi
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations
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