Electronic properties and stabilities of bulk and low-index surfaces of SnO in comparison withSnO2: A first-principles density functional approach with an empirical correction of van der Waals interactions

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
Yuhua Duan
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Approach ◽  
Van Der Waals Interactions ◽  
Empirical Correction

Tuning of the gold work function by carborane films studied using density functional theory

2019 ◽  
Vol 21 (11) ◽  
pp. 6178-6185 ◽  
Author(s):  
Martin Hladík ◽  
Aliaksei Vetushka ◽  
Antonín Fejfar ◽  
Héctor Vázquez
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory

Using density functional theory including van der Waals interactions, we calculate the adsorption and electronic properties of dithiol-dicarba-closo-dodecaboranes chemisorbed on Au(111) surfaces.

scholarly journals Strain-Mediated Stability of Structures and Electronic Properties of ReS2, Janus ReSSe, and ReSe2 Monolayers

2019 ◽  
Vol 2019 ◽  
pp. 1-8 ◽  
Author(s):  
Jia-Qi Zong ◽  
Shu-Feng Zhang ◽  
Wei-Xiao Ji ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Materials ◽  
Bond Angle ◽  
Compressive Strain ◽  
Functional Approach ◽  
The Stability ◽  
Stability Of Structures

Monolayers of transition metal ReX2 and ReSX (X=S, Se) have been proposed as new electronic materials for nanoscale devices. In this paper, there are three structures: ReS2, Janus ReSSe, and ReSe2. Based on the first-principles theory, we analyzed the structures, electronic properties, and Fermi speed. Remarkably, we studied the stability of structures of ReS2, Janus ReSSe, and ReSe2 monolayers under biaxial tensile and compressive strain by density functional approach. It is worth noting that when the strain changes, not only the band gap changes but also the band gap properties (direct and indirect) also change. The bond gaps decrease with the increase of tensile strain and compressive strain; Moreover, when the strain is greater than 0, the bond angle decreases as the strain increases, and when the strain is less than 0, the bond angle increases as the strain increases.

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.

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

2019 ◽  
Author(s):  
Minho Kim ◽  
won june kim ◽  
Tim Gould ◽  
Eok Kyun Lee ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Full Range ◽  
Van Der Waals ◽  
Dft Method ◽  
Dispersion Correction ◽  
Computational Overhead ◽  
System A ◽  
Battery Design

<p>Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system – a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.</p>

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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