Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

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Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Santhanu Panikar Ramanandan, Mischa Samuel Flór, Jean-Baptiste Leran, Diego Armando Sandoval Salaiza, Mahdi Zamani, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

2022

Nanoscale Growth Initiation as a Pathway to Improve the Earth-Abundant Absorber Zinc Phosphide

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Jean-Baptiste Leran, Mahdi Zamani, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska

Growth approaches that limit the interface area between layers to nanoscale regions are emerging as a promising pathway to limit the interface defect formation due to mismatching lattice parameters or thermal expansion coefficient. Interfacial defect mitig ...

AMER CHEMICAL SOC2022

Deep defects in InGaN LEDs: modeling the impact on the electrical characteristics

Nicolas Grandjean, Jean-François Carlin, Camille Haller

Deep defects have a fundamental role in determining the electro-optical characteristics and in the efficiency of InGaN light-emitting diodes (LEDs). However, modeling their effect on the electrical characteristics of the LED is not straightforward. ...

SPIE-INT SOC OPTICAL ENGINEERING2022

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

Alfredo Pasquarello, Stefano Falletta, Jing Yang

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...

2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

In Operando, Photovoltaic, and Microscopic Evaluation of Recombination Centers in Halide Perovskite-Based Solar Cells

Ulf Anders Hagfeldt, Henry Snaith, Silver Hamill Turren Cruz

The origin of the low densities of electrically active defects in Pb halide perovskite (HaP), a crucial factor for their use in photovoltaics, light emission, and radiation detection, remains a matter of discussion, in part because of the difficulty in det ...

AMER CHEMICAL SOC2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Field-induced ultrafast modulation of Rashba coupling at room temperature in ferroelectric alpha-GeTe(111)

Jan Hugo Dil

Rashba materials have appeared as an ideal playground for spin-to-charge conversion in prototype spintronics devices. Among them, alpha-GeTe(111) is a non-centrosymmetric ferroelectric semiconductor for which a strong spin-orbit interaction gives rise to g ...

Nature Portfolio2022

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Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

AMER PHYSICAL SOC2022