Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements

2021 ◽  
Vol 154 (16) ◽  
pp. 164304
Author(s):  
Robert Hellmann ◽  
Christof Gaiser ◽  
Bernd Fellmuth ◽  
Tatjana Vasyltsova ◽  
Eckard Bich
Keyword(s):  
Dielectric Constant ◽  
Thermophysical Properties ◽  
First Principles ◽  
Low Density ◽  
First Principles Calculations ◽  
Neon Gas ◽  
Gas Thermometry

A honeycomb-like monolayer of HfO2 and the calculation of static dielectric constant eliminating the effect of vacuum spacing

2018 ◽  
Vol 20 (41) ◽  
pp. 26453-26462 ◽  
Author(s):  
Junhui Weng ◽  
Shang-Peng Gao
Keyword(s):  
Dielectric Constant ◽  
First Principles ◽  
Dielectric Material ◽  
Static Dielectric Constant ◽  
First Principles Calculations

A novel dielectric material of monolayer 1T-HfO2 has been investigated using first-principles calculations.

Reliability evaluation of thermophysical properties from first-principles calculations

2014 ◽  
Vol 26 (33) ◽  
pp. 335401 ◽  
Author(s):  
Mauro Palumbo ◽  
Suzana G Fries ◽  
Andrea Dal Corso ◽  
Fritz Körmann ◽  
Tilmann Hickel ◽  
...  
Keyword(s):  
Thermophysical Properties ◽  
First Principles ◽  
Reliability Evaluation ◽  
First Principles Calculations

First-Principles Calculations of the Dielectric Constant for the GeO2 Films

2011 ◽  
Vol 470 ◽  
pp. 60-65 ◽  
Author(s):  
Masahiro Tamura ◽  
Jun Nakamura ◽  
Akiko Natori
Keyword(s):  
Dielectric Constant ◽  
Electric Fields ◽  
Ground State ◽  
First Principles ◽  
Rutile Phase ◽  
Dielectric Constants ◽  
Ionic Character ◽  
First Principles Calculations ◽  
External Electric Fields ◽  
Static Dielectric Constants

Dielectric properties of α-quartz and rutile-GeO2 thin-films are investigated using first-principles ground-state calculations in external electric fields. The optical and the static dielectric constants inside the films have nearly-constant values, corresponding to their bulk values, while only at the topmost surface layer the dielectric constants decrease distinctly. It has been found that the dielectric constant for the rutile-GeO2 is larger than that for the α-quartz one, which stems from the larger ionic character of the Ge-O bond for the rutile phase.

Thermophysical Properties of Gaseous H2S–N2 Mixtures from First-Principles Calculations

2019 ◽  
Vol 233 (4) ◽  
pp. 473-491 ◽  
Author(s):  
Robert Hellmann
Keyword(s):  
Transport Properties ◽  
Thermophysical Properties ◽  
First Principles ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Experimental Information ◽  
Intermolecular Potential ◽  
First Principles Calculations ◽  
Second Virial Coefficients ◽  
High Level

Abstract The cross second virial coefficient and three dilute gas transport properties (shear viscosity, thermal conductivity, and binary diffusion coefficient) of mixtures of hydrogen sulfide (H2S) and nitrogen (N2) were determined with high accuracy at temperatures up to 1200 K using statistical thermodynamics and the kinetic theory of molecular gases, respectively. The required intermolecular potential energy surface (PES) for the H2S–N2 interaction is presented in this work, while the H2S–H2S and N2–N2 PESs were reported previously. All three PESs are based on high-level quantum-chemical ab initio (i.e. first-principles) calculations. There is only very limited experimental information available on the second virial coefficients of H2S–N2 mixtures, and there appear to be no experimental data at all for the transport properties. Thus, the present predictions constitute a substantial increase in our knowledge of the thermophysical properties of this system, which are of practical relevance for modeling sour natural gas.

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.

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