Publication

Density-functional theory study of interstitial iron and its complexes with B and Al in dilute SiGe alloys

Publications associées (30)

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Ulrich Aschauer, Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

First-principles calculations of iodine-related point defects in CsPbI3

Joachim Maier, Alessandro Senocrate

We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the presence of neutral interstitial I ...

2019

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Determination and optimization of material parameters of particle-based LaTiO2N photoelectrodes

Ulrich Aschauer, Yannick Kenneth Gaudy, Sophia Haussener

We developed a validated numerical model capable of predicting the photocurrent-voltage characteristics of oxide and oxynitride particle-based photoelectrodes and identifying the critical parameters affecting the performance of those photoelectrodes. We us ...

Royal Society of Chemistry2018

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Oleg Yazyev, Diego José Pasquier

Transition metal dichalcogenides (TMDs), whether in bulk or in monolayer form, exhibit a rich variety of charge-density-wave (CDW) phases and stronger periodic lattice distortions. While the actual role of nesting has been under debate, it is well understo ...

AMER PHYSICAL SOC2018

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Nicola Marzari, Marco Gibertini, Thibault Daniel Pierre Sohier, Davide Campi

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the thi ...

AMER PHYSICAL SOC2018

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

Alfredo Pasquarello, Davide Colleoni

In and Ga impurities substitutional to Al in the oxide layer resulting from diffusion out of the substrate are identified as candidates for electron traps under inversion at In0.53Ga0.47As/Al2O3 interfaces. Through density-functional calculations, these de ...

American Institute of Physics2017

Local resilience of the 1T-TiSe2 charge density wave to Ti self-doping

Helmuth Berger, Philipp Aebi, Elia Razzoli

In Ti-intercalated self-doped 1T-TiSe2 crystals, the charge density wave (CDW) superstructure induces two nonequivalent sites for Ti dopants. Recently, it has been shown that increasing Ti doping dramatically influences the CDW by breaking it into phase-sh ...

Amer Physical Soc2017

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Carlo Massobrio, Assil Bouzid

The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...

Amer Physical Soc2017

Implications of the DFT plus U method on polaron properties in energy materials

Amina Matt

To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...

Amer Physical Soc2017