Correlation Functionals Research Articles

Screening of ABF3 fluoroperovskites by using first-principles calculations

The CASTEP code based on DFT is used to investigate the fluoroperovskites with the general formula ABF3. The correlational function of the GGA-PBE with the ultra-soft pseudo potential USP plane wave was utilized to carry out the present study. For all fluoroperovskites, the lattice parameters were determined first, and the compounds were subjected to the mechanical stability criteria. The B/G ratio was utilized to determine the ductility or brittleness in the stable compounds. Then, the Poisson's ratio was used to verify the ductileness in the stable compounds. The Debye temperature and Cauchy pressure were also determined accordingly. The electronic properties were studied for the compounds which were proved ductile according to the Pugh's criteria and Poisson's ratio. Among the ductile compounds, CdSbF3 was found to have a band gap of 0.257 eV while zero band gap was found in all the other compounds. All the other materials possess the metallic nature due to having zero band gap. As a result of its semiconducting nature, CdSbF3 is found to be the best material for various applications.

A DFT study of optoelectronic, elastic and thermo-electric properties of the double perovskites Rb2SeX6 (X=Br,Cl)

Thermo-electric (TE) material applications reduce reliance on traditional energy resources by converting heat to electric energy. We have studied, for the first time, the thermo-electric properties of Rb2SeX6 (X=Br,Cl). Using norm-conserving pseudo potentials in a plane wave basis set of Quantum Espresso code, the optoelectronic, elastic and thermo-electric properties of Rb2SeX6 (X=Br,Cl) have been investigated using density functional theory. Generalized Gradient Approximation of Perdew Burke Ernzerhof (GGA-PBE) and Generalized Gradient Approximation of Perdew Burke Ernzerhof adapted for Solid (GGA-PBESol) exchange correlation functionals were employed in all calculations. The band structure plots suggest that the studied double perovskites have indirect band gaps. Rb2SeBr6 band gap values of 1.7574/ 1.569 eV (using GGA-PBE/PBEsol) are remarkably similar to that of two effective inorganic/organic perovskites FAPbI3 and MAPbI3 . Maximum peaks generated from refractive index results indicate possible solar cell uses of the materials because they are in the visible and ultraviolet ranges. The results of other optical properties such as absorption coefficients, electron energy loss, conductivity, and reflectivity concludes that Rb2SeX6 (X=Br,Cl) have good values for electron generation, high potential for applications in the optoelectronic industry and are semiconductor in nature. The calculated shear anisotropy values of Rb2SeBr6/Cl6 are 3.09/1.71, suggesting that they are isotropic materials. With calculated Poisson’s ratio of 0.32 and 0.26, the materials are predicted to be ductile in nature. The two materials are appropriate for thermo-electric applications since their thermal to electrical conductivity ratio are small (the order of 10-5). The calculated minimum values of Seebeck coefficient values of 0.198×103 / 0.166 ×103 (mV/K) at 750 K, for Rb2SeBr6/Cl6 are positive, indicating that they have p-type conduction. Figure of merit values at all temperature range considered are greater than one (ZT > 1) for both Rb2SeBr6 and Rb2SeCl6, suggesting that they are good thermo-electric materials. The results of the calculations provide the basis for the industrial application of Rb2SeBr6/Cl6 as solar cells.

DFT + U method in determining Cu[sbnd]O bond length on CuO chain and CuO2 plane for pure, Ag, and Sb-doped YBa2-xRxCu3O7-δ

Structural analysis of pure and doped superconductors based on computational calculations can be obtained by determining the bond lengths between cuprate layers as dopant is added to the molecular structure. When different charge and ionic radius impurity elements (Ag and Sb) were introduced into pure YBa2x RxCu3O7-δ superconductor, distortion was observed in comparison to the pure structure. The First Principle Study via Density Functional Theory with Hubbard U correction method (DFT + U) is used in this study to determine the structural behaviour of pure, Ag, and Sb-doped on 2 × 2 × 1 supercell YBa2x RxCu3O7-δ between the length of the Cu–O bond on CuO chain and CuO2 plane. The LDA CA-PZ(+U), GGA-PBE(+U), GGA-PBEsol(+U), and GGA-WC(+U) exchange–correlation functionals with U = 10.0 eV were given on the Cu 3d orbital. As Ag and Sb-dopant added separately on the CuO chain, the Cu(1)-O(1) bond length varied by 1.820Å≤lAg[Cu1-O1]≤1.945Å and 1.820Å≤lSb[Cu1-O1]≤2.056Å and the Cu(1)-O(4) bond length varied by 1.745Å≤lAg[Cu1-O4]≤1.880Å and 1.745Å≤lSb[Cu1-O4]≤1.977Å. The length of the Cu(2)-O(2) on CuO2 plane varied by 1.876Å≤lAg[Cu2-O2]≤2.003Å and 1.808Å≤lSb[Cu2-O2]≤1.973Å, the Cu(2)-O(3) changes by 1.883Å≤lAg[Cu2-O3]≤2.010Å and 1.941Å≤lSb[Cu2-O3]≤2.063Å while for Cu(2)-O(4), changes were observed between 1.816Å≤lAg[Cu2-O4]≤2.291Å and 1.816Å≤lSb[Cu2-O4]≤2.305Å. As the Ag atoms were added, the bond length along the x-y plane increased, indicating a repulsive force between the Ag atoms and the cuprates. The y-z plane decreased towards the Sb atoms when Sb dopant was substituted, demonstrating the attractive force between Sb and the Cu–O atoms. In the future, supporting electronic calculations may improve the findings obtained through structural analysis.

Sparse tensor based nuclear gradients for periodic Hartree-Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.

The development of novel double-hybrid density functionals offers new levels of accuracy and is leading to fresh insights into the fundamental properties of matter. Hartree-Fock exact exchange and correlated wave function methods, such as second-order Møller-Plesset (MP2) and direct random phase approximation (dRPA), are usually required to build such functionals. Their high computational cost is a concern, and their application to large and periodic systems is, therefore, limited. In this work, low-scaling methods for Hartree-Fock exchange (HFX), SOS-MP2, and direct RPA energy gradients are developed and implemented in the CP2K software package. The use of the resolution-of-the-identity approximation with a short range metric and atom-centered basis functions leads to sparsity, allowing for sparse tensor contractions to take place. These operations are efficiently performed with the newly developed Distributed Block-sparse Tensors (DBT) and Distributed Block-sparse Matrices (DBM) libraries, which scale to hundreds of graphics processing unit (GPU) nodes. The resulting methods, resolution-of-the-identity (RI)-HFX, SOS-MP2, and dRPA, were benchmarked on large supercomputers. They exhibit favorable sub-cubic scaling with system size, good strong scaling performance, and GPU acceleration up to a factor of 3. These developments will allow for double-hybrid level calculations of large and periodic condensed phase systems to take place on a more regular basis.

Determination of self and cross contributions to the dipole–dipole correlations function from analysis of dielectric measurements

The nonexponential nature of the structural relaxation is one of the most characteristic features of the molecular dynamics in glass-forming liquids. Various experimental techniques can be employed to probe this process; however, broadband dielectric spectroscopy (BDS) is the most frequently used. Based on MD simulations, we provide strong evidence of bi-modal nature of the dielectric loss peak of primary relaxation. Further, we point out that the primary dielectric relaxation process measured at constant displacement D is dominated by the self-correlation term in the dipole–dipole correlation function. In practice, it means that the dielectric spectra should be presented in the dielectric modulus representations to disclose the spectral features of the self mode.

Benchmarking First-Principles Reaction Equilibrium Composition Prediction.

The availability of thermochemical properties allows for the prediction of the equilibrium compositions of chemical reactions. The accurate prediction of these can be crucial for the design of new chemical synthesis routes. However, for new processes, these data are generally not completely available. A solution is the use of thermochemistry calculated from first-principles methods such as Density Functional Theory (DFT). Before this can be used reliably, it needs to be systematically benchmarked. Although various studies have examined the accuracy of DFT from an energetic point of view, few studies have considered its accuracy in predicting the temperature-dependent equilibrium composition. In this work, we collected 117 molecules for which experimental thermochemical data were available. From these, we constructed 2648 reactions. These experimentally constructed reactions were then benchmarked against DFT for 6 exchange-correlation functionals and 3 quality of basis sets. We show that, in reactions that do not show temperature dependence in the equilibrium composition below 1000 K, over 90% are predicted correctly. Temperature-dependent equilibrium compositions typically demonstrate correct qualitative behavior. Lastly, we show that the errors are equally caused by errors in the vibrational spectrum and the DFT electronic ground state energy.

An Iridium (III) complex revealing cytoskeleton nanostructures under super-resolution nanoscopy and liquid-phase electron microscopy

Live cell actin visualization is fundamental for exploring cellular motility, cytokinesis, intracellular transport, and other correlated functions. The current imaging techniques that allow imaging of actin in its native environment are optical and electron microscopy. Such imaging techniques offer high enough resolution to investigate the ultrastructure of actin however they come at the expense of actin integrity. Inspired by the lack of suitable probes that preserve actin's integrity, we designed a cyclometalated Ir (III) complex that interacts with live cells and displays light switch behaviour upon specific actin binding. The exceptional photophysical properties of the proposed probe allow unprecedented resolution of cytoskeleton ultrastructures under stimulated emission depletion (STED) super-resolution nanoscopy. Moreover, the Ir complex enables the capability of visualizing actin polymers and periodicity under correlative light electron microscopy (CLEM) and liquid-phase electron microscopy (LPEM) at ∼ 8 nm resolution.

Geometrical and Electronic Structure Analysis of Mn‐Doped CaMO3 (M = Ti, Zr, and Sn)

The geometrical and electronic structures of Mn‐doped CaTiO3, CaZrO3, and CaSnO3 deep‐red emission phosphors are investigated both experimentally and theoretically. All the samples are synthesized with solid‐state reaction method by changing the concentration of the doped Mn ions. Crystal structures of the fabricated samples are examined with the powder X‐ray diffraction technique and valence states of the doped Mn ions are determined by measuring the Mn‐L3 X‐ray absorption near‐edge structure (XANES) spectra. Diffuse reflectance spectra are observed to study the change in electronic structures due to the Mn doping. First‐principles calculations are also carried out to investigate geometrical and electronic structures of Mn‐doped CaMO3, in which different types of electron–electron correlation functionals are employed.

Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State

In this review, we consider state-of-the-art density functional theory (DFT) investigations of strongly correlated systems performed with the meta-generalized gradient approximation (meta-GGA) strongly constrained and appropriately normed (SCAN) functional during the last five years. The study of such systems in the framework of the DFT is complicated because the well-known exchange–correlation functionals of the local density approximation (LDA) and generalized gradient approximation (GGA) families are not designed for strong correlations. The influence of the exchange–correlation effects beyond classical LDA and GGA are considered in view of the prediction of the ground state structural, magnetic, and electronic properties of the magnetic materials, including pure metals, binary compounds, and multicomponent Heusler alloys. The advantages of SCAN and points to be enhanced are discussed in this review with the aim of reflecting the modern state of computational materials science.

Abstract 1446: The elevated expression of INSM1 is correlated with EZH2 in neuroendocrine prostate cancer

Abstract Background: Neuroendocrine prostate cancer (NEPCa) is the most aggressive and non-targetable prostate cancer (PCa). It is well accepted that NEPCa arises from prostate adenocarcinoma (AdPCa) via trans-differentiation. NEPCa tumors exhibit a similar mutation burden but a different transcriptome profile from AdPCa. This suggests that the acquisition of the NE phenotype is driven by epigenetic, transcriptional reprogramming but not genetic alterations. Enhancer of zeste homolog 2 (EZH2), a histone methyltransferase, is an epigenetic regulator and upregulated in NEPCa. The upregulation of EZH2 in PCa has been considered to be correlated with therapy-induced plasticity and NE differentiation. Insulinoma-associated 1 (INSM1), is a zinc-finger transcription factor, which is predominantly expressed in neuroendocrine (NE) cells and important for the NE developmental pathways. INSM1 has been considered as a biomarker for multiple types of NE tumors, like pancreatic, lung, and prostate. Also, the increase level of INSM1 is associated with NE differentiation in PCa. Analysis of PCa transcriptomic profiles suggests that EZH2 and INSM1 have positive correlation in PCa and function together in NEPCa. Methods: To study the expression of INSM1 and EZH2, we did immunofluorescence (IF), immunohistochemistry (IHC), Western blot and RT-qPCR in prostate cancer cell lines, mouse tissues, and human patients samples. The bioinformatics analysis was done using the publicly available RNA-Seq data obtained from the cBioportal, the Cancer Genome Atlas (TCGA), and the Cancer Cell Line Encyclopedia websites (CCLE). Results and Conclusion: Our IHC results confirmed that INSM1 is highly expressed in NEPCa rather that AdPCa in both human and mouse tissues. By IF, we further found that INSM1 also expresses in PCa amphicrine cells. Additionally, we found that the expression of INSM1 is positively associated with EZH2 expression in PCa. These data indicates that INSM1 may act as a marker for not only NE cells but also amphicrine cells in PCa. Also the correlation between INSM1 and EZH2 further indicates the importance of INSM1 in NEPCa. Our further study will focus on how INSM1 functions and whether there’s a direct regulation between INSM1 and EZH2. Acknowledgement: This work was supported by NIH R01 CA226285, and the Feist-Weiller Cancer Center (FWCC). Citation Format: Lin Li, Siyuan Cheng, Xiuping Yu. The elevated expression of INSM1 is correlated with EZH2 in neuroendocrine prostate cancer [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2023; Part 1 (Regular and Invited Abstracts); 2023 Apr 14-19; Orlando, FL. Philadelphia (PA): AACR; Cancer Res 2023;83(7_Suppl):Abstract nr 1446.

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange–correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we find that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

Computational underpinnings for the dimerization of para-aminothiophenol to dimercaptoazobenzene on copper surface

The chemical transformation of PATP (para-aminothiophenol) adsorbed on copper to its dimer DMAB (p, p’-dimercaptoazobenzene) upon laser irradiation was computationally studied using the generalized gradient approximation for exchange–correlation functionals PW91PW91. Copper atoms were treated by relativistic effective core potentials (RECP) with (LANL2DZ) and for C, H, N, and S atoms 6–311 + G(d,p) basis set was used. The simulated SERS (surface enhanced Raman spectroscopy) spectrum of DMAB on copper cluster was observed in perfect match with the experimentally observed SERS of PATP on copper. Thus the enhanced signals observed in SERS of PATP were not the enhanced b2 modes of PATP but these were the ag modes of DMAB, which is formed due to the surface catalytic coupling reaction.

A comparative study of cubic methylammonium lead iodide (CH3NH3PbI3) perovskite by using density functional theory

Methyl Ammonium Lead Iodide (CH3NH3PbI3) is presently the pacesetter in the field of hybrid-semiconductor photovoltaics. The pivotal inducement behind its riveting optoelectronic applications is its favorable bandgap. This research work has focused on the selection of exchange correlation functionals and its effect on the optoelectronic and mechanical properties of the cubic phase of CH3NH3PbI3 at an optimized cutoff energy of 550 eV. We have employed a comparative approach to analyze the results yielded by mGGA, GGA-PBE, GGA-RPBE, GGA-PBESOL, GGA-WC and GGA-PW91 exchange correlation functionals within framework of density functional theory. In addition, we incorporated the substantial effect of spin-orbit coupling (SOC) on the bandgap and band structure. The optical parameters comply with the underlying electronic band structure pattern obtained against each exchange correlation functional. Investigation into the elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson ratio, Pugh’s ratio and elastic anisotropy yielded CH3NH3PbI3 to be mechanically stable, ductile and elastically anisotropic material.

Microscopic analysis of the valence transition in tetragonal EuPd2Si2

Under temperature or pressure tuning, tetragonal EuPd$_2$Si$_2$ is known to undergo a valence transition from nearly divalent to nearly trivalent Eu accompanied by a volume reduction. Albeit intensive work, its microscopic origin is still being discussed. Here, we investigate the mechanism of the valence transition under volume compression by $ab~initio$ density functional theory (DFT) calculations. Our analysis of the electronic and magnetic properties of EuPd$_2$Si$_2$ when approaching the valence transition shows an enhanced $c$-$f$ hybridization between localized Eu 4$f$ states and itinerant conduction states (Eu 5$d$, Pd 4$d$, and Si 3$p$) where an electronic charge redistribution takes place. We observe that the change in the electronic structure is intimately related to the volume reduction where Eu-Pd(Si) bond lengths shorten and, for the transition to happen, we trace the delicate balance between electronic bandwidth, crystal field splitting, Coulomb repulsion, Hund's coupling and spin-orbit coupling. In a next step we compare and benchmark our DFT results to surface-sensitive photoemission data in which the mixed-valent properties of EuPd$_2$Si$_2$ are reflected in a simultaneous observation of divalent and trivalent signals from the Eu $4f$ shell. The study serves as well to explore the limits of density functional theory and the choice of exchange correlation functionals to describe such a phenomenon as a valence transition.

Generating Exchange–Correlation Functionals with a Simplified, Self-Consistent Correlation Factor Model

We focus on the spherically averaged exchange-correlation hole ρXC(r, u) of density functional theory, which describes the reduction in the electron density at a distance u due to the reference electron localized at position r. The correlation factor (CF) approach, where the model exchange hole ρXmodel(r, u) is multiplied by a CF (fC(r, u)) to yield an approximation to the exchange-correlation hole ρXC(r, u) = fC(r, u) ρXmodel(r, u), has proven to be a powerful tool for the development of new approximations. One of the remaining challenges within the CF approach is the self-consistent implementation of the resulting functionals. To address this issue, here we propose a simplification of the previously developed CFs such that self-consistent implementations become feasible. As an illustration of the simplified CF model, we develop a new meta-GGA functional, and using only a minimum of empiricism, we provide an easy derivation of an approximation that is of an accuracy similar to more involved meta-GGA functionals.

Half metallic Heusler alloys XMnGe (X = Ti, Zr, Hf) for spin flip and thermoelectric device application – Material computations

The ground state properties of XMnGe (X = Ti, Zr, Hf) magnetic half Heusler alloys have been investigated through density functional theory. Two different exchange correlation functionals (GGA and mBJ) are used to study the reported materials for comparison. By using these approximation methods, we have calculated corresponding lattice constants and ground state energies. The band structure and density of state calculations have been done by computing dispersion curves. From mBJ potential, the reported alloys are predicted to be half metals with semiconducting nature in spin up state and metallic nature in spin down state. The respective band gap for XMnGe (X = Ti, Zr, Hf) is 1.06 e V, 1.13 eV and 1.03 eV. The studied cubic alloys show ductile character and also exhibit directional property. The calculated Seebeck coefficient of XMnGe (X = Ti, Zr, Hf) is −109.4 μV/K, 101.9 μV/K and 128.5 μV/K at 1100 K, 1300 K and 1100 K respectively and the corresponding power factor is 2 × 1012 W/m.K [2].s, 1.4 × 1012 W/m.K [2].s and 1.3 × 1012 W/m.K2.s at respective same temperature. Since, these alloys exhibit half metallic behaviour and also have good thermoelectric nature, they can be used for spin-based electronics and thermoelectric energy applications.

Lithium-based perovskites materials for photovoltaic solar cell and protective rays window applications: a first-principle calculations

Perovskites are the key enabler materials for the solar cell applications in the achievement of high performance and low production costs. In this article, the structural, mechanical, electronic, and optical properties of rubidium-based cubic nature perovskite LiHfO3 and LiZnO3 are investigated. These properties are investigated using density-functional theory with the aid of CASTEP software by introducing ultrasoft pseudo-potential plane-wave (USPPPW) and GG-approximation-PB-Ernzerhof exchange–correlation functionals. It is investigated that the proposed compounds exhibit stable cubic phase and meet the criteria of mechanical stability by the estimated elastic properties. Also, according to Pugh's criterion, it is noted that LiHfO3 is ductile and LiZnO3 is brittle. Furthermore, the electronic band structure investigation of LiHfO3 and LiZnO3 shows that they have indirect bandgap (BG). Moreover, the BG analysis of the proposed materials shows that these are easily accessible. Also, the results for partial density of states (DOS) and total DOS confirm the degree of a localized electron in the distinct band. In addition, the optical transitions in the compounds are examined by fitting the damping ratio for the notional dielectric functions scaling to the appropriate peaks. At absolute zero temperature, the materials are observed as semiconductors. Therefore, it is evident from the analysis that the proposed compounds are excellent candidates for solar cells and protective rays applications.

Dislocations as natural quantum wires in diamond

We study the electronic properties of the glide set of dislocations in diamond from first principles using hybrid exchange correlation functionals and find that the atomic-scale dislocation core states give rise to a prototypical one-dimensional (1D) band structure, i.e., natural quantum wires. The position and character of the core states varies strongly with local structure, where mixed dislocations with dangling bonds exhibit a 1D metallic band with a characteristic 1D density of states ($1/\sqrt{E}$). This 1D Fermi gas is spatially localized to a single atomic diameter orbital chain along the dislocation core. When the dangling bonds within the core are reconstructed, the 1D metallic band disappears. In contrast, pure edge dislocations in diamond reveal a 1D semiconductor with a direct band gap of 3.21 eV. These calculations provide a possible explanation to the long-standing observation of a blue luminescence band correlated with dislocations in diamond. This opens the door to using dislocations as 1D quantum phases with functional (electronic and optical) properties arising from the atomic-scale core states.

Geometries and vibrational frequencies with Kohn-Sham methods using σ-functionals for the correlation energy.

Recently, Kohn-Sham (KS) methods with new correlation functionals, called σ-functionals, have been introduced. Technically, σ-functionals are closely related to the well-known random phase approximation (RPA); formally, σ-functionals are rooted in perturbation theory along the adiabatic connection. If employed in a post-self-consistent field manner in a Gaussian basis set framework, then, σ-functional methods are computationally very efficient. Moreover, for main group chemistry, σ-functionals are highly accurate and can compete with high-level wave-function methods. For reaction and transition state energies, e.g., chemical accuracy of 1 kcal/mol is reached. Here, we show how to calculate first derivatives of the total energy with respect to nuclear coordinates for methods using σ-functionals and then carry out geometry optimizations for test sets of main group molecules, transition metal compounds, and non-covalently bonded systems. For main group molecules, we additionally calculate vibrational frequencies. σ-Functional methods are found to yield very accurate geometries and vibrational frequencies for main group molecules superior not only to those from conventional KS methods but also to those from RPA methods. For geometries of transition metal compounds, not surprisingly, best geometries are found for RPA methods, while σ-functional methods yield somewhat less good results. This is attributed to the fact that in the optimization of σ-functionals, transition metal compounds could not be represented well due to the lack of reliable reference data. For non-covalently bonded systems, σ-functionals yield geometries of the same quality as the RPA or as conventional KS schemes combined with dispersion corrections.

Density-Potential Functional Theory of Electrochemical Double Layers: Calibration on the Ag(111)-KPF6 System and Parametric Analysis.

The density-potential functional theory (DPFT) of electrochemical double layer (EDL) is upgraded by adopting (generalized) gradient approximations for kinetic, exchange, and correlation functionals of metal electrons. A new numerical scheme that is more stable and converges faster is proposed to solve the DPFT model. The DPFT model is calibrated with existing differential double-layer capacitance (Cdl) data of the EDL at Ag(111)-KPF6 aqueous interface at five concentrations at room temperature. Metal electronic effects are essential to explain why the two peaks of the camel-shaped Cdl curves are almost symmetric in spite of the size difference of the hydrated cations and anions. A systematic parametric analysis is then conducted in terms of key EDL properties, including the potential of zero charge and the differential capacitance. The parametric analysis, on the one hand, elucidates how quantum mechanical behaviors of metal electrons as well as interactions between metal electrons and the electrolyte solution impact the EDL properties and, on the other hand, identifies key parameters of the DPFT model, which should be calibrated using first-principles calculations and/or advanced experiments in the future.