Crystal Structure of L6, L4-8, L3-12 and L4-6-12 Graphene Polymorphs

2016 ◽  
Vol 845 ◽  
pp. 247-250
Author(s):  
A.E. Kochengin ◽  
Evgeniy A. Belenkov
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Graphene Layers

Calculations of the structure and electronic properties of crystals composed of graphene layers L6, L4-8, L3-12 and L4-6-12 were performed within the framework of density functional theory (DFT) with generalized gradient approximations (GGA). It was found out, that crystals of the four main types of graphene are to have metallic properties.

scholarly journals Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13850-13856 ◽  
Author(s):  
Assa Aravindh Sasikala Devi ◽  
Iman S. Roqan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Grain Boundary ◽  
Electronic Properties ◽  
Single Crystals ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Hubbard Parameter

The structural stability and magnetic properties of a grain boundary (GB) formed by two ZnO single crystals oriented at 45° is investigated by density functional theory, using generalized gradient approximation (GGA) with Hubbard parameter (U).

Benefits of Ga, Ge and As substitution in Li2FeSiO4: a first-principles exploration of the structural, electrochemical and capacity properties

2020 ◽  
Vol 22 (26) ◽  
pp. 14712-14719
Author(s):  
Xiaotong Yan ◽  
Yuhua Hou ◽  
Shouhong Zheng ◽  
Youlin Huang ◽  
Wei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Electrochemical Capacity ◽  
Fe Substitution

Herein, the feasibility of Fe substitution by Ga, Ge and As in Li2FeSiO4 in modulating its structural, mechanical, electrochemical, capacity and electronic properties was systematically studied via first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA+U).

Ab initio study of the mechanical and electronic properties of scheelite-type XWO4(X = Ca, Sr, Ba) compounds

2017 ◽  
Vol 31 (12) ◽  
pp. 1750086 ◽  
Author(s):  
A. Benmakhlouf ◽  
D. Errandonea ◽  
A. Bouhemadou ◽  
A. Bentabet ◽  
S. Maabed ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Elastic Moduli ◽  
Elastic Anisotropy ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Effect Of Pressure ◽  
Generalized Gradient Approximation

The structural, mechanical, and electronic properties of scheelite-type CaWO4, SrWO4, and BaWO4 have been investigated using density-functional theory (DFT) within the generalized-gradient approximation (GGA). In particular, we have studied the effect of pressure in the crystal structure, elastic constants [Formula: see text], elastic moduli ([Formula: see text], [Formula: see text] and [Formula: see text]), and elastic anisotropy. We have also investigated the band structure of the three studied compounds and the effect of pressure in their electronic bandgap. The obtained results compare well with experimental results regarding the high-pressure (HP) behavior of the crystal structure. The reported calculations allow us to get a better understanding of effects caused by compression on scheelite-type oxides and to predict the HP response of physical properties of importance for different technological applications.

scholarly journals Effect of Dimensionality on The Electronic Properties of SnSe: A Density Functional Theory Study

2021 ◽  
Vol 32 (2) ◽  
pp. 6-11
Author(s):  
Fatimah Arofiati Noor ◽  
Erik Bhekti Yutomo ◽  
Toto Winata
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Quantum Confinement Effect ◽  
Dft Method ◽  
Lattice Parameter ◽  
Van Der Waals Interactions ◽  
Generalized Gradient ◽  
Functional Theory

This study investigated the structural and electronic properties of bulk, bilayer, and monolayer SnSe using the density functional theory (DFT) method. We succeeded in calculating the bandgap and identifying accurately the transformation of the band structure from bulk to monolayer systems using generalized gradient approximation. An increase in the lattice parameter a and a decrease in the lattice parameter b were observed when the bulk dimensions were reduced to a monolayer. The reduction of van der Waals interactions when the dimensions of a system are reduced is the main factor that causes changes in lattice parameters. The indirect bandgap of bulk SnSe (0.56 eV, 0.3∆→0.7Σ) becomes wider in the monolayer system (0.94 eV, 0.2∆→0.8Σ). Bandgap widening is predicted due to the emergence of the quantum confinement effect in low-dimensional systems. Furthermore, we found the formation of a quasi-degenerate minimum conduction band in the monolayer SnSe. With the formation of these bands, we predict the monolayer SnSe will have better thermoelectric properties than the bulk or bilayer system. This study provides an in-depth understanding of the electronic structure of SnSe and its correlation to thermoelectric properties.

scholarly journals Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2

2017 ◽  
Vol 231 (7-8) ◽  
Author(s):  
Vanessa Werth ◽  
Kai Volgmann ◽  
Mazharul M. Islam ◽  
Paul Heitjans ◽  
Thomas Bredow
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Lithium Ion ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Ion Migration ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Weak Chemical

AbstractIn many applications it has been found that the standard generalized gradient approximation (GGA) does not accurately describe weak chemical bond and electronic properties of solids containing transition metals. In this work, we have considered the intercalation material 1T-Li

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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