scholarly journals Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

2007 ◽  
Vol 76 (10) ◽  
Author(s):  
Jesper Kleis ◽  
Bengt I. Lundqvist ◽  
David C. Langreth ◽  
Elsebeth Schröder
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

scholarly journals First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2

Crystals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 865
Author(s):  
Rachid Stefan Touzani ◽  
Manja Krüger
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Dynamic Instability ◽  
Ternary Alloys ◽  
Functional Theory ◽  
Unknown Density ◽  
Anisotropic Elastic

The Molybdenum rich ternary alloys Mo-M-B (M = Zr, Hf) contain, next to the Mo solid solution (bcc Mo with small amounts of Zr or Hf as substitutional atoms), the binary borides Mo2B, MB and MB2. Recently, it was found that there is also ternary Mo2MB2, but the crystal structure and further properties are currently unknown. Density functional theory (DFT) calculations were used not only to predict the crystal structure of the Mo2MB2 phases, but also to estimate the isotropic and anisotropic elastic properties like bulk, shear and Young’s modulus, as well as the Vickers hardness of these new borides. Several known crystal structures that fulfill the criterion of the chemical composition were investigated, and the AlMn2B2 type structure seems to be the most stable crystal structure for Mo2HfB2 and Mo2ZrB2 as there are no signs of electronic or dynamic instability. Regarding the elastic properties, it was found that Mo2HfB2 shows higher elastic moduli and is less elastically anisotropic than Mo2ZrB2.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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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