First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05234e ◽

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...

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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

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

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...

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05642a ◽

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

RSC Advances ◽

10.1039/d1ra03218f ◽

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.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

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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Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽

10.1039/d0nr07803d ◽

2020 ◽

Author(s):

Shashikant Kumar ◽

David Codony ◽

Irene Arias ◽

Phanish Suryanarayana

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Ab Initio ◽

First Principles ◽

Density Functional ◽

Transition Metal Dichalcogenides ◽

Functional Theory ◽

Group Iii ◽

Flexoelectric Effect ◽

Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

Catalysis Science & Technology ◽

10.1039/d1cy00302j ◽

2021 ◽

Author(s):

Yogeshwaran Krishnan ◽

Sateesh Bandaru ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Evolution ◽

First Principles ◽

Density Functional ◽

Iron Phosphate ◽

Functional Theory ◽

First Principles Study ◽

Metal Doped ◽

Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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