Fast and accurate approximate quasiparticle band structure calculations of ZnO, CdO, and MgO polymorphs

Ataide, C. A.; Pelá, Ronaldo Rodrigues; Marques, Marcelo; Teles, L. K.; Furthmüller, J.; Bechstedt, F.

doi:10.1103/physrevb.95.045126

Cited by 28 publications

(35 citation statements)

References 107 publications

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“…7a with a value of E g(WZ-ZnO) = 3.35 eV, very close to that reported in literature for single crystal WZ-ZnO. The resulting equation is: 87 A similar result can also be obtained by assuming a value of χ (Mg) = 1.30 and leaving unchanged the A and B values also for ZB-MgO.…”

supporting

confidence: 71%

“…We have to mention that indirect bandgap values ranging between 1.1 and 4.5 eV have been calculated by DFT for RS-ZnO. 87 The data shown in Figures 5a and 5b seem to confirm the general validity of the correlation between E g and the square of the difference of Pauling electronegativity between oxygen and the cationic average electronegativity initially proposed 9 We like to stress that: a) theoretical data calculated by using Eq. 7 (green triangles in Figure 6a) are close to experimental values of mixed oxides in both crystallographic systems (rock-salt structure up to 50at% in Mg content for stable phases and wurtzite structure with Mg content ≤ 20at%) by using as electronegativity parameters 83 Data shown in Figure 6a support the usefulness of the use of Eq.…”

mentioning

confidence: 61%

“…Furthermore, a very recent study on the electronic band structure of MgO, based on DFT techniques, reports values of 6.06 eV and 6.2 eV for WZ-MgO and ZB-MgO (zincblend structure), respectively. 87 The zinc-magnesium mixed oxides system presents further advantages owing to the fact that: a) we have no further complications related to the possible presence of partially full d-atomic orbital (Zn 2+ is a 3d 10 transition metal); b) the two pure oxides, under standard conditions, display bandgap values (7.8 eV for MgO (RS) and 3.25 ± 0.1 eV for ZnO (WZ)) in good agreement with the bandgap values predicted by the s,pmetal (E g,corr. = 7.80 eV for MgO) and d-metal (E g,corr.…”

Section: Non-regular (Sp-d Metals) Mixed Oxides and Estimates Of Poly-mentioning

confidence: 99%

“…The resulting best fitting equation was: We have to mention that the indirect bandgap values of E g,RS-ZnO estimated by DFT span a very wide range of values (0.75-5.5 eV) with a more recent one equal to 3.93 eV. 87 From the quadratic fitting of experimental data point (including 2.8 eV for RS-ZnO) we derive a bowing parameter b exp = 1.19 whilst a value of b th = 1.35 is obtained from the fitting of theoretical points derived by means of Eq. 9a.…”

mentioning

confidence: 99%

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Critical Review—Photocurrent Spectroscopy in Corrosion and Passivity Studies: A Critical Assessment of the Use of Band Gap Value to Estimate the Oxide Film Composition

Quarto

Zaffora

Franco

et al. 2017

J. Electrochem. Soc.

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A critical assessment of the Photocurrent Spectroscopy (PCS) Technique for the semi-quantitative characterization of passive film and corrosion layers composition is carried out. We take into account more than three decades of PCS usage as "in-situ" analytical technique and related results as well as the criticism of the underlying semi-empirical correlation relating the measured optical bandgap (E g ) to the passive film composition. The discrepancies between the experimental data, gathered by PCS measurements, and E g estimates originating from recently developed Density Functional Theory based modeling of solid state properties are stressed with particular emphasis on the case of anodic passive film grown on technologically important alloys (Fe-Cr and stainless steels). The extension of this correlation to mixed oxides and its use for relating the oxide composition to the bandgap values is critically reviewed by comparing the predicted E g of mixed oxides with the experimental values. Suggestions on how to account for different bandgap values of oxide polymorphs and how to correlate the E g values to the composition of mixed s,p-d-metal oxides are presented and discussed on the basis of experimental results reported in the literature. On the basis of this assessment, the ability of PCS in providing quantitative information on the composition of passive film and corrosion layer is generally confirmed. Fujimoto (fujimoto@mat.eng.osaka-u.ac.jp) and HeeJin Jang (heejin@chosun.ac.kr). . This paper is a Critical Review in Electrochemical and Solid State Science and Technology (CRES 3 T). This article was reviewed by ShinjiPhotocurrent Spectroscopy (PCS) is currently employed for the characterization of solid-state properties of semiconducting and insulating materials, since the knowledge of their bandgap is a prerequisite to any possible application in different fields such as solar energy conversion (photoelectrochemical and photovoltaic solar cells, photocatalysis) and microelectronics (high-k, high band-gap materials). 1,2In the last 20-30 years an increasing number of electrochemists working in the field of corrosion have been attracted by this technique owing to its versatility and ability to scrutinize "in-situ" corrosion layers and passive films having semiconducting or insulating behavior. In previous as well as in very recent works 3-7 we have shown that PCS is able to provide detailed information on characteristic energy levels of passive film/electrolyte junctions (flatband potential: U FB ; internal photoemission threshold: E th ; bandgap value: E g ). Such information is necessary for a deeper understanding of the possible mechanisms of charge transfer (electrons and ions) at the metal/corrosion layer/electrolyte interface. Further advantages stem from the fact that the PCS technique does not require particular surface finishing control, it can be used both on large areas as well as in microscopic regions of the electrode, and can reach high sensitivity by using a lock-in amplifier coupled to a mec...

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supporting

confidence: 71%

mentioning

confidence: 61%

Section: Non-regular (Sp-d Metals) Mixed Oxides and Estimates Of Poly-mentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

Critical Review—Photocurrent Spectroscopy in Corrosion and Passivity Studies: A Critical Assessment of the Use of Band Gap Value to Estimate the Oxide Film Composition

Quarto

Zaffora

Franco

et al. 2017

J. Electrochem. Soc.

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“…In Ref. 51, non-standard ionization levels for the correction potential (other than 1/4 or 1/2) have been used. The character of the atomic orbital contributions to the VBM is used to determine the ionization levels (normalized to 1/2 across both atomic species).…”

Section: Theorymentioning

confidence: 99%

Limitations of the DFT–1/2 method for covalent semiconductors and transition-metal oxides

2019

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The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number of cases, however some of its limitations or ambiguities on how to apply it to covalent semiconductors have been pointed out recently [K.-H. Xue et al., Comput. Mater. Science 153, 493 (2018)]. In this work, we investigate in detail some of the problems of the DFT-1/2 method with a focus on two classes of materials: covalently bonded semiconductors and transition-metal oxides. We argue for caution in the application of DFT-1/2 to these materials, and the condition to get an improved band gap is a spatial separation of the orbitals at the valence band maximum and conduction band minimum.

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Accurate and Efficient Approximate Quasiparticle DFT‐1/2 Band Structure Calculations of Transition Metal Oxide Perovskites

Yagui

Guilhon

Marques

et al. 2022

Physica Status Solidi (b)

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The transition metal oxide perovskites are materials intensively studied due to their diversity of chemical and physical properties, as well as their potential for wide applications. From the theoretical point of view of ab initio calculations of quasiparticle (QP) energies and band structures, they remain a challenge. Herein, the performance of the low computational cost ab initio DFT‐1/2 approximate QP method is assessed for the nonmagnetic transition metal oxide perovskites, including 3d SrTiO3, LaScO3, 4d SrZrO3, and 5d KTaO3 and SrHfO3. The results with experiments and a large set with other QP calculations are compared. It is demonstrated that the DFT‐1/2 method presents a remarkable accuracy for these materials, opening an avenue to study more complex systems.

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Fast and accurate approximate quasiparticle band structure calculations of ZnO, CdO, and MgO polymorphs

Cited by 28 publications

References 107 publications

Critical Review—Photocurrent Spectroscopy in Corrosion and Passivity Studies: A Critical Assessment of the Use of Band Gap Value to Estimate the Oxide Film Composition

Critical Review—Photocurrent Spectroscopy in Corrosion and Passivity Studies: A Critical Assessment of the Use of Band Gap Value to Estimate the Oxide Film Composition

Limitations of the DFT–1/2 method for covalent semiconductors and transition-metal oxides

Accurate and Efficient Approximate Quasiparticle DFT‐1/2 Band Structure Calculations of Transition Metal Oxide Perovskites

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