scholarly journals Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods

2016 ◽  
Vol 18 (44) ◽  
pp. 30686-30695 ◽  
Author(s):  
Pablo Rivero ◽  
Claudio Cazorla
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Temperature Phase ◽  
Zero Temperature ◽  
Functional Theory ◽  
Temperature Phase Diagram ◽  
Content Of Oxygen

By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and magnetic changes as its content of oxygen is decreased.

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

scholarly journals Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite

2019 ◽  
Vol 75 (2) ◽  
pp. 260-272 ◽  
Author(s):  
Paul Benjamin Klar ◽  
Iñigo Etxebarria ◽  
Gotzon Madariaga
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Complex Nature ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Modulated Structures ◽  
Total Energies ◽  
The Ideal

The benefit of computational methods applying density functional theory for the description and understanding of modulated crystal structures is investigated. A method is presented which allows one to establish, improve and test superspace models including displacive and occupational modulation functions from first-principles calculations on commensurate structures. The total energies of different configurations allow one to distinguish stable and less stable structure models. The study is based on a series of geometrically optimized superstructures of mullite (Al4+2x Si2−2x O10−x ) derived from the superspace group Pbam(α0½)0ss. Despite the disordered and structurally complex nature of mullite, the calculations on ordered superstructures are very useful for determining the ideal Al/Si ordering in mullite, extracting atomic modulation functions as well as understanding the SiO2–Al2O3 phase diagram. The results are compared with experimentally established models which confirm the validity and utility of the presented method.

Phase diagram of water–methane by first-principles thermodynamics: discovery of MH-IV and MH-V hydrates

2017 ◽  
Vol 19 (24) ◽  
pp. 15996-16002 ◽  
Author(s):  
Xiaoxiao Cao ◽  
Yingying Huang ◽  
Xue Jiang ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Monte Carlo ◽  
Energy Storage ◽  
First Principles ◽  
Methane Hydrate ◽  
Density Functional ◽  
Functional Theory ◽  
Packing Algorithm

We disclose a new dense methane hydrate phases (MH-IV) using the Monte-Carlo packing algorithm and density-functional theory (DFT) optimization, which is superior to previous reported filled ices to apply to energy storage.

First-principles study of the binary intermetallics in the Au–Rb system

2014 ◽  
Vol 28 (14) ◽  
pp. 1450112
Author(s):  
Achraf Benmechri ◽  
Yassine Djaballah ◽  
Ahmed Said Amer ◽  
Aissa Belgacem-Bouzida ◽  
Hichem Bouderba
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Phase Diagrams ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Projector Augmented Wave

First-principles calculations within density functional theory (DFT) with the projector augmented wave (PAW) technique were used to investigate the stabilities of intermetallics in the Au – Rb system at 0 K. Four intermetallics: Au 7 Rb 3, Au 3 Rb 2, Au 5 Rb and AuRb were investigated in their observed experimental structures. The Au 2 Rb compound, reported in the Au – Rb phase diagrams without specifying explicitly its structure, was also investigated by inspecting several hypothetical structures. A suspect compound ( AuRb 2) was also investigated. Results show that: (i) The Au 3 Rb 2 and Au 7 Rb 3 compounds, which were never reported in any Au – Rb phase diagram, are stable at 0 K. (ii) The Au 2 Rb compound is not a ground state for all the tested structures. (iii) Stability of the Au 5 Rb and AuRb compounds was confirmed. (iv) The new compound AuRb 2, not yet reported experimentally, is found mechanically stable at 0 K.

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...

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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