scholarly journals Pressure-Induced Insulator–Metal Transition in Silicon Telluride from First-Principles Calculations

Author(s):  
Romakanta Bhattarai ◽  
Xiao Shen
Science ◽  
2019 ◽  
Vol 363 (6433) ◽  
pp. eaaw1970 ◽  
Author(s):  
Peter M. Celliers ◽  
Marius Millot ◽  
Stephanie Brygoo ◽  
R. Stewart McWilliams ◽  
Dayne E. Fratanduono ◽  
...  

In their comment, Desjarlais et al. claim that a small temperature drop occurs after isentropic compression of fluid deuterium through the first-order insulator-metal transition. We show that their calculations do not correspond to the experimental thermodynamic path, and that thermodynamic integrations with parameters from first-principles calculations produce results in agreement with our original estimate of the temperature drop.


Science ◽  
2019 ◽  
Vol 363 (6433) ◽  
pp. eaaw0969 ◽  
Author(s):  
Michael P. Desjarlais ◽  
Marcus D. Knudson ◽  
Ronald Redmer

Celliers et al. (Reports, 17 August 2018, p. 677), in an attempt to reconcile differences in inferred metallization pressures, provide an alternative temperature analysis of the Knudson et al. experiments (Reports, 26 June 2015, p. 1455). We show that this reanalysis implies an anomalously low specific heat for the metallic fluid that is clearly inconsistent with 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 ◽  
...  

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo

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.


2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong

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.


Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...


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