Density functional theory description of random Cu-Au alloys

Tian, Li-Yun; Levämäki, Henrik; Kuisma, Mikael; Kokko, K.; Nagy, Á.; Vitos, Levente

doi:10.1103/physrevb.99.064202

Cited by 5 publications

(5 citation statements)

References 60 publications

(76 reference statements)

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“…Sampling of the possible atomistic configurations of the alloy surface with multiple surface models is one way to treat these systems. 154,155 An important factor to consider with all alloy models is the possibility of adsorbate-induced surface segregation. 156−158 If an adsorbate binds stronger to certain elements, this may provide a driving force for the more strongly binding elements to segregate to the surface.…”

Section: Catalyst Models For Large Nanoparticles and Small Nanoclustersmentioning

confidence: 99%

“…Although it is easy to create a slab with random atomic configurations, a truly random distribution cannot be achieved with reasonable unit cell sizes because of periodic boundary conditions. Sampling of the possible atomistic configurations of the alloy surface with multiple surface models is one way to treat these systems. , …”

Section: Recent Advances Toward Better Atomistic Models For Heterogen...mentioning

confidence: 99%

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Computational Methods in Heterogeneous Catalysis

2020

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The unprecedented ability of computations to probe atomic-level details of catalytic systems holds immense promise for the fundamentals-based bottom-up design of novel heterogeneous catalysts, which are at the heart of the chemical and energy sectors of industry. Here, we critically analyze recent advances in computational heterogeneous catalysis. First, we will survey the progress in electronic structure methods and atomistic catalyst models employed, which have enabled the catalysis community to build increasingly intricate, realistic, and accurate models of the active sites of supported transition-metal catalysts. We then review developments in microkinetic modeling, specifically mean-field microkinetic models and kinetic Monte Carlo simulations, which bridge the gap between nanoscale computational insights and macroscale experimental kinetics data with increasing fidelity. We finally review the advancements in theoretical methods for accelerating catalyst design and discovery. Throughout the review, we provide ample examples of applications, discuss remaining challenges, and provide our outlook for the near future.

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Section: Catalyst Models For Large Nanoparticles and Small Nanoclustersmentioning

confidence: 99%

Section: Recent Advances Toward Better Atomistic Models For Heterogen...mentioning

confidence: 99%

Computational Methods in Heterogeneous Catalysis

2020

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“…Based on the studies published previously in the literature, one can emphasize that for Au-Cu alloys with tunable structures and their compositions and properties there are many experimental studies [35][36][37][38], as well as theoretical ones [26,33,34,[39][40][41][42][43][44]. Recent experimental studies have shown that the Au:Cu mass ratio is one of the most important factors affecting the photocatalytic properties, namely the best photocatalytic activity that is found for the Au-Cu alloys with Au:Cu mass ratio equal to 1:1 [38].…”

Section: Introductionmentioning

confidence: 99%

“…Recent experimental studies have shown that the Au:Cu mass ratio is one of the most important factors affecting the photocatalytic properties, namely the best photocatalytic activity that is found for the Au-Cu alloys with Au:Cu mass ratio equal to 1:1 [38]. The theoretical studies on Au-Cu alloy can be performed using molecular dynamics [26,33,45], first-principle theory [39,[41][42][43][44], and Monte Carlo simulation [27]. Most of these studies concentrate on Au-Cu nanoparticles or clusters.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of Crystallographic and Electronic Structural Properties of Au-Cu Alloys

et al. 2022

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In this research, we have explored the effect of Au:Cu ratio on the crystallographic and electronic structural properties, formation energies, and radial distribution function (RDF) of Au-Cu alloy materials via density functional calculations. The results show that Au-Cu alloy can be formed in any Au:Cu ratio from 3:1 to 1:3 with a similar possibility. The results also reveal that the lattice constants of both Au and Cu are affected by the LDA-PWC pseudo-field, which is in full agreement with the experimental findings. An increase in the concentration of Cu impurity in Au results in a decrement not only in the lattice constants of the crystal system but also in the total energy of the system (Etot). However, an enhancement in the electron density is determined by increasing Cu impurity concentration in Au. The RDF results confirm the contraction of lattice constants and a structural change in Au-Cu from cubic to tetrahedral is found when the Au:Cu ratio is equal to 1:1. These findings revealed in this work are expected to contribute to future studies on electronic materials.

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“…Using Cd or Zn as the cation, there is a systematic variation in properties from oxides (CdO, ZnO) to sulfides (CdS, ZnS) to selenides (CdSe, ZnSe) to tellurides (CdTe, ZnTe), but further tuning is available if O/S/Se/Te are mixed with one another at the anion site and Cd/Zn, or indeed other 2+ oxidation state elements, are mixed at the cation site [11][12][13][14][15][16]. In addition to the composition itself, the ordering of ions in an alloy will also affect the properties and deserves consideration [17,18].…”

Section: Introductionmentioning

confidence: 99%

A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys

Mannodi-Kanakkithodi¹

2022

Modelling Simul. Mater. Sci. Eng.

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One of the most common ways of tuning the stability, electronic structure, and optical behavior of semiconductors is via composition engineering. By mixing multiple isovalent elements at any cation or anion site, new compositions may be generated with markedly different properties than end-point compositions, and not always lying within a predictable trend. In this work, we explore the trends in lattice constant, electronic band gap, formation and mixing energy, and optical absorption behavior in a series of II-VI zincblende semiconductors with Cd/Zn at the cation site and S/Se/Te at the anion site, using multiple levels of density functional theory approximations. We ﬁnd that while the GGA-PBE functional reproduces all trends correctly, full geometry optimization with the HSE06 functional predicts band gaps with much higher experimental accuracy. We ﬁnd that all mixed S-Se and mixed Cd-Zn compounds show linear trends in band gap, rising from Se to S and Cd to Zn, respectively, whereas all Se-Te mixed compounds exhibit band gap bowing. All mixing energy curves, calculated based on decomposition to end point compositions, show inverted bowing behavior but with small positive mixing energy values < 50 meV per formula unit, indicating robust stability of all solid solutions. Formation energies, calculated based on decomposition to elemental species, always show linear trends and remain sufﬁciently negative for all binaries, ternaries and quaternaries, whereas lattice constants show expected linear trends. We further report trends in optical absorption spectra and relationships between PBE and HSE computed properties, which reveal equations that can be used to accurately predict higher ﬁdelity data. This work lays out systematic trends in the stability and optoelectronic characteristics of Cd-Zn-S-Se-Te

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Density functional theory description of random Cu-Au alloys

Cited by 5 publications

References 60 publications

Computational Methods in Heterogeneous Catalysis

Computational Methods in Heterogeneous Catalysis

First-Principles Calculations of Crystallographic and Electronic Structural Properties of Au-Cu Alloys

A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys

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