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Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites

The journal of physical chemistry letters, 2019-08, Vol.10 (15), p.4245-4251

2019

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Coincidence Lattices of 2D Crystals: Heterostructure Predictions and Applications

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.10895-10908

2016

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Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates

Scientific reports, 2017-11, Vol.7 (1), p.15700-7, Article 15700

2017

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Stability and electronic structure of two-dimensional allotropes of group-IV materials

Physical review. B, Condensed matter and materials physics, 2015-07, Vol.92 (4), Article 045436

2015

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Approximation to density functional theory for the calculation of band gaps of semiconductors

Physical review. B, Condensed matter and materials physics, 2008-09, Vol.78 (12), Article 125116

2008

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Electronic Structure Panorama of Halide Perovskites: Approximated DFT-1/2 Quasiparticle and Relativistic Corrections

Journal of physical chemistry. C, 2020-08, Vol.124 (34), p.18390-18400

2020

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Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2

Journal of physical chemistry. C, 2017-02, Vol.121 (7), p.3862-3869

2017

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DFT-1/2 method applied to 3D topological insulators

Journal of physics. Condensed matter, 2022-11, Vol.34 (46), p.465501

2022

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DFT-1/2 method applied to 2D topological insulators: fluorinated and hydrogenated group-IV honeycomb systems

Journal of physics. Condensed matter, 2021-10, Vol.33 (43), p.435501

2021

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Quantum spin Hall phase in stanene-derived overlayers on passivated SiC substrates

Physical review. B, 2016-12, Vol.94 (24), Article 241403

2016

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Electronic properties of fluorides by efficient approximated quasiparticle DFT-1/2 and PSIC methods: BaF2, CaF2 and CdF2 as test cases

Journal of physics. Condensed matter, 2018-09, Vol.30 (36), p.365501-365501

2018

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Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

AIP advances, 2011-09, Vol.1 (3), p.032119-032119-11

2011

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Efficient calculation of excitonic effects in solids including approximated quasiparticle energies

Journal of physics. Condensed matter, 2020-09, Vol.32 (40), p.405505

2020

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Thermodynamic Stability and Structural Insights for CH3NH3Pb1−xSixI3, CH3NH3Pb1−xGexI3, and CH3NH3Pb1−xSnxI3 Hybrid Perovskite Alloys: A Statistical Approach from First Principles Calculations

Scientific reports, 2019-07, Vol.9 (1), p.11061-11061, Article 11061

2019

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

physica status solidi (b), 2022-06, Vol.259 (6), p.n/a

2022

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Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

Physical review. B, 2018-04, Vol.97 (16)

2018

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Mathematical modeling and investigation on the role of demography and contact patterns in social distancing measures effectiveness in COVID-19 dissemination

Mathematical medicine and biology, 2023-03, Vol.40 (1), p.73-95

2023

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Quantization of spin Hall conductivity in two-dimensional topological insulators versus symmetry and spin-orbit interaction

Physical review. B, 2019-12, Vol.100 (24), p.1, Article 245430

2019

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Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSe2 Heterobilayer Systems

Journal of electronic materials, 2017-07, Vol.46 (7), p.3910-3916

2017

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Charge transition levels of Mn-doped Si calculated with the GGA-1/2 method

Physical review. B, Condensed matter and materials physics, 2014-12, Vol.90 (22), Article 224102

2014

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General procedure for the calculation of accurate defect excitation energies from DFT-1/2 band structures: The case of the NV − center in diamond

Physical review. B, 2017-08, Vol.96 (7), Article 075145

2017

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Tunable Band Gap and Rhombohedral Distortion in Lead-Free CsSn 1– x Ge x I 3 Mixed Perovskites

Journal of physical chemistry. C, 2021-10, Vol.125 (39), p.21740-21747

2021

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Atomistic Origins of Enhanced Band Gap, Miscibility, and Oxidation Resistance in α-CsPb 1– x Sn x I 3 Mixed Perovskite

Journal of physical chemistry. C, 2020-12, Vol.124 (48), p.26124-26133

2020

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The LDA-1/2 technique: Recent developments

AIP Conference Proceedings, 2013, Vol.1566 (1), p.28

2013

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First-Principles Study of Electronic Properties of Cesium Chloride Double Perovskites Using a DFT-1/2 Approach

Journal of physical chemistry. C, 2022-09, Vol.126 (36), p.15065-15071

2022

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Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites

Coincidence Lattices of 2D Crystals: Heterostructure Predictions and Applications

Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates

Stability and electronic structure of two-dimensional allotropes of group-IV materials

Approximation to density functional theory for the calculation of band gaps of semiconductors

Electronic Structure Panorama of Halide Perovskites: Approximated DFT-1/2 Quasiparticle and Relativistic Corrections

Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2

DFT-1/2 method applied to 3D topological insulators

DFT-1/2 method applied to 2D topological insulators: fluorinated and hydrogenated group-IV honeycomb systems

Quantum spin Hall phase in stanene-derived overlayers on passivated SiC substrates

Electronic properties of fluorides by efficient approximated quasiparticle DFT-1/2 and PSIC methods: BaF2, CaF2 and CdF2 as test cases

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

Efficient calculation of excitonic effects in solids including approximated quasiparticle energies

Thermodynamic Stability and Structural Insights for CH3NH3Pb1−xSixI3, CH3NH3Pb1−xGexI3, and CH3NH3Pb1−xSnxI3 Hybrid Perovskite Alloys: A Statistical Approach from First Principles Calculations

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

Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

Mathematical modeling and investigation on the role of demography and contact patterns in social distancing measures effectiveness in COVID-19 dissemination

Quantization of spin Hall conductivity in two-dimensional topological insulators versus symmetry and spin-orbit interaction

Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSe2 Heterobilayer Systems

Charge transition levels of Mn-doped Si calculated with the GGA-1/2 method

General procedure for the calculation of accurate defect excitation energies from DFT-1/2 band structures: The case of the NV − center in diamond

Tunable Band Gap and Rhombohedral Distortion in Lead-Free CsSn 1– x Ge x I 3 Mixed Perovskites

Atomistic Origins of Enhanced Band Gap, Miscibility, and Oxidation Resistance in α-CsPb 1– x Sn x I 3 Mixed Perovskite

The LDA-1/2 technique: Recent developments

First-Principles Study of Electronic Properties of Cesium Chloride Double Perovskites Using a DFT-1/2 Approach

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