scholarly journals First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

2015 ◽  
Vol 336 ◽  
pp. 79-84 ◽  
Author(s):  
E. Bévillon ◽  
J.P. Colombier ◽  
V. Recoules ◽  
R. Stoian
Keyword(s):  
First Principles ◽  
Heat Capacities ◽  
Ultrafast Laser ◽  
First Principles Calculations

First-principles calculations for ultrafast laser-induced damage in dielectrics

CLEO: 2015 ◽  
2015 ◽  
Author(s):  
S.A. Sato ◽  
K. Yabana ◽  
Y. Shinohara ◽  
T. Otobe ◽  
K.-M. Lee ◽  
...  
Keyword(s):  
First Principles ◽  
Ultrafast Laser ◽  
First Principles Calculations ◽  
Laser Induced Damage

Theoretical Calculations on Molar Heat Capacities of MgRE Intermetallics Using First-Principles Calculations

2014 ◽  
Vol 1047 ◽  
pp. 141-145
Author(s):  
Afroj A. Khan ◽  
Vipul Srivastava ◽  
M. Rajagopalan ◽  
Sankar P. Sanyal
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Ab Initio Calculation ◽  
Theoretical Calculations ◽  
Tight Binding ◽  
Heat Capacities ◽  
Orbital Method ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Lattice Heat

Ab initio calculation on B2-Magnesium rare earth (RE), MgRE (RE=Sc, Y and La) intermetallics have been performed at T=0K with respect to their structural, electronic and thermal properties. The structural and electronic properties are derived using self-consistent tight binding linear muffin tin orbital method at ambient and at high pressure. Other properties like density of states, bulk modulus, electronic and lattice heat capacities for MgRE are calculated and discussed.

Elastic Constants and Thermodynamic Properties of Cu, Cu2O and CuO from First-Principles Calculations

2011 ◽  
Vol 335-336 ◽  
pp. 328-332 ◽  
Author(s):  
Na Na Liu ◽  
Jian Lin Sun ◽  
Di Wu
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Elastic Constants ◽  
First Principles ◽  
Heat Capacities ◽  
Copper Oxides ◽  
First Principles Calculations ◽  
Previous Experimental Data ◽  
Specific Heat Capacities

Elastic constants and some thermodynamic properties of Cu and copper oxides were studied by first-principles total energy calculations. The elastic constants of Cu and copper oxides were calculated on pressure. It was shown that the calculated elastic constants of Cu, Cu2O and CuO at zero pressure were well consistent with previous experimental data. The specific heat capacities and thermal expansion coefficient of Cu and copper oxides were successfully obtained. The calculated specific heat capacities of Cu were well consistent with the previous experimental data.

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.

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