Order and Disorder in Calcium Oxalate Monohydrate: Insights from First-Principles Calculations

2019 ◽  
Vol 20 (2) ◽  
pp. 858-865
Author(s):  
Margarita Shepelenko ◽  
Yishay Feldman ◽  
Leslie Leiserowitz ◽  
Leeor Kronik
Keyword(s):  
Calcium Oxalate ◽  
First Principles ◽  
Calcium Oxalate Monohydrate ◽  
First Principles Calculations ◽  
Order And Disorder

First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7

2020 ◽  
Vol 22 (25) ◽  
pp. 13930-13941
Author(s):  
Liv-Elisif Kalland ◽  
Chris E. Mohn
Keyword(s):  
Ion Transport ◽  
First Principles ◽  
Local Structure ◽  
First Principles Calculations ◽  
Order And Disorder

Intimacy between collective ion transport and local structure is a key to understanding poorly understood Ln2Ce2O7 to design future SOFCs.

scholarly journals Order and disorder in quaternary atomic laminates from first-principles calculations

2015 ◽  
Vol 17 (47) ◽  
pp. 31810-31821 ◽  
Author(s):  
Martin Dahlqvist ◽  
Johanna Rosen
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Order And Disorder ◽  
The Stability

The stability of chemically ordered and disordered quaternary atomic laminates with highly ordered structures are predicted to be stable at typical synthesis temperatures Tsynthesis for TiM2AlC2 (M = Cr, Mo, W) and Ti2M2AlC3 (M = Mo, W) when Tsynthesis < Tdisorder.

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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