Gradient-dependent exchange-correlation kernel for materials optical properties

Terentjevs, Aleksandrs; Constantin, Lucian A.; Pitarke, J. M.

doi:10.1103/physrevb.98.085123

Cited by 30 publications

(13 citation statements)

References 91 publications

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“…Even if the long-range vdW is described by a 2-body approximation, the intermediate and short-range dispersions depend on the semilocal functional as well. Therefore, despite the fact that these dispersioncorrected functionals are inferior to the random phase approximation (RPA) [11,[71][72][73][74][75][76][77][78][79][80][81][82][83][84][85][86][87][88][89], which can naturally account for many-body effects up to infinite order, they are useful and accurate for many applications, including layered materials. On the other hand, RPA can correctly describe the vdW interaction in extreme conditions, such as in quasi-two-dimensional systems, but it is much more expensive.…”

Section: Introductionmentioning

confidence: 99%

Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals

et al. 2019

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for the adsorption of a noble-gas atom/monolayer as well as a graphene on the Cu(111), Pt(111), Pd(111), and Ag(111) close-packed surfaces. Most of these systems are characterized by weak interactions between the surface and the atom/monolayer, where the van der Waals interaction dominates. Here we investigate the above mentioned dispersion-corrected exchange-correlation functionals using atomic orbitals instead of plane waves applied in earlier works. We find that PBEsol+VV10s is an optimal functional for such hybrid interfaces, being accurate for both the equilibrium distance and the adsorption energy and providing realistic potential-energy curves. Moreover, we also show that PBEsol+VV10s and SG4+VV10m are both very accurate for the investigation of surface formation energies of all transition metals under consideration.

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Section: Introductionmentioning

confidence: 99%

Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals

et al. 2019

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“…In the Tm doping case, its weak absorption onset is red shifted to be ~0.2 eV, owing to the bandgap of 0.18 eV for the spin-down channel. It should be mentioned that the excitonic effects which are not included in the GGA + U calculations could have an influence on the optical properties, so further research using time-dependent DFT or Bethe-Salpeter equation methods can be worthy of attention [ 45 , 46 ].…”

Section: Resultsmentioning

confidence: 99%

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Xie

Chen

2021

Nanomaterials

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Doping of foreign atoms may substantially alter the properties of the host materials, in particular low-dimension materials, leading to many potential functional applications. Here, we perform density functional theory calculations of two-dimensional InSe materials with substitutional doping of lanthanide atoms (Ce, Nd, Eu, Tm) and investigate systematically their structural, magnetic, electronic and optical properties. The calculated formation energy shows that the substitutional doping of these lanthanide atoms is feasible in the InSe monolayer, and such doping is more favorable under Se-rich than In-rich conditions. As for the structure, doping of lanthanide atoms induces visible outward movement of the lanthanide atom and its surrounding Se atoms. The calculated total magnetic moments are 0.973, 2.948, 7.528 and 1.945 μB for the Ce-, Nd-, Eu-, and Tm-doped systems, respectively, which are mainly derived from lanthanide atoms. Further band structure calculations reveal that the Ce-doped InSe monolayer has n-type conductivity, while the Nd-doped InSe monolayer has p-type conductivity. The Eu- and Tm-doped systems are found to be diluted magnetic semiconductors. The calculated optical response of absorption in the four doping cases shows redshift to lower energy within the infrared range compared with the host InSe monolayer. These findings suggest that doping of lanthanide atoms may open up a new way of manipulating functionalities of InSe materials for low-dimension optoelectronics and spintronics applications.

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“…Local field and excitonic effects have been neglected in the present study as they are not accurately treated in the independent-particle formalism. These effects may be accounted for by using expensive methods, such as Bethe-Salpeter equation (BSE) and time-dependent DFT with proper exchange-correlation kernels [29].…”

Section: Computational Detailsmentioning

confidence: 99%

First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

2020

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Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first–principles screened hybrid density functional theory analyses of the structural, elastic, electronic and optical properties of the two structure modifications of strontium zirconium sulfide (needle–like α–SrZrS3 and distorted β–SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both α– and β–SrZrS3 materials are direct band gaps absorbers, with calculated band gaps of 1.38, and 1.95 eV, respectively, in close agreement with estimates from diffuse–reflectance measurements. A strong light absorption in the visible region is predicted for the α– and β–SrZrS3, as reflected in their high optical absorbance (in the order of 105 cm−1), with the β–SrZrS3 phase showing stronger absorption than the α–SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in α– and β–SrZrS3 materials. Predicted small effective masses of holes and electrons at the valence, and conduction bands, respectively, point to high mobility (high conductivity) and low recombination rate of photo-generated charge carriers in α– and β–SrZrS3 materials, which are necessary for efficient photovoltaic conversion.

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Gradient-dependent exchange-correlation kernel for materials optical properties

Cited by 30 publications

References 91 publications

Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals

Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

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