Structural and Electronic Calculations of CdTe Using DFT: Exchange–Correlation Functionals and DFT-1/2 Corrections

Pochareddy, S. A.; Nicholson, Anthony P.; Thiyagarajan, Aan; Shah, Akash; Sampath, Walajabad S.

doi:10.1007/s11664-020-08720-8

Cited by 6 publications

(2 citation statements)

References 30 publications

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“…Gunst et al [172] further demonstrated the potential of DFT-1/2+NEGF simulation for thousands of atoms. Using a new version of QuantumATK [164], Pochareddy et al [173] obtained the best band gap for CdTe using DFT-1/2, compared with LDA, GGA, meta-GGA (gap underestimation) and HSE06 hybrid functional (gap overestimation).…”

Section: Bulk Electronic Band Structure Calculationmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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It is known that the Kohn-Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-GGA functionals like TB09 and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc., are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

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Section: Bulk Electronic Band Structure Calculationmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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“…Theoretical studies were conducted by the ab initio calculations and have been extensively used to carry out the structural [20], electronic [21,22], elastic [23], thermodynamic [24], optical [25,26] and lattice dynamical [24] properties for cadmium chalcogenides. In [27,28] calculations of structural and electronic properties was performed using standard LDA/GGA and the hybrid functional (HSE06). In addition to calculations of the band structure DFT are used to establish the optical and thermodynamic parameters of cadmium telluride but with different approaches: by B3LYP hybrid functional [29]; all-electron full potential linearized augmented plane wave method [12].…”

Section: Introductionmentioning

confidence: 99%

Electron, phonon, optical and thermodynamic properties of CdTe crystal calculated by DFT

Ільчук

Nykyruy

Kashuba

et al. 2022

Phys. Chem. Solid St.

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Electronic and phonon band structure, thermodynamic and optical properties are studied for the CdTe crystal. We calculated the electron and phonon dispersion at high symmetry directions, density of electron and phonon state, temperature dependence feature of Raman spectra, heat capacity, free energy, entropy, enthalpy and Debay temperature estimated with the generalized gradient approximation (GGA). A Perdew–Burke–Ernzerhof functional (PBE) was utilized. To study the optical properties was use a complex dielectric function ε(ħω). All of the calculated parameters correlate well with the known experimental data.

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Adsorption Characteristics of the Anticancer Drug Hydroxyurea with Armchair BN Graphene Nanoribbons Containing and Lacking Vacancy Defects: Insight via DFT Calculations

Khudhair,

Ben Ahmed

2024

J Supercond Nov Magn

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Structural and Electronic Calculations of CdTe Using DFT: Exchange–Correlation Functionals and DFT-1/2 Corrections

Cited by 6 publications

References 30 publications

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Electron, phonon, optical and thermodynamic properties of CdTe crystal calculated by DFT

Adsorption Characteristics of the Anticancer Drug Hydroxyurea with Armchair BN Graphene Nanoribbons Containing and Lacking Vacancy Defects: Insight via DFT Calculations

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