Publications associées à Persistence of Structural Distortion and Bulk Band Rashba Splitting in SnTe above Its Ferroelectric Critical Temperature

Publications associées (16)

Model for topological p-wave superconducting wires with disorder and interactions

We present a comprehensive theoretical study of interacting and disordered topological phases of coupled Kitaev wires, which may support further realistic applications of Majorana fermions. We develop a variety of analytical, mathematical, and numerical me ...

AMER PHYSICAL SOC2025

Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization

Stefano Barison

The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the sample-based quantum d ...

IOP Publishing Ltd2025

Role of the coupling of the electronic transitions on the order of the metal-to-insulator phase transition in nickelates

Duncan Thomas Lindsay Alexander

Rare-earth nickelates (chemical formula RNiO3, R being a rare-earth cation) display a temperature-dependent metal-to-insulator transition (MIT) together with a breathing distortion of the NiO6 octahedra units at a temperature ranging from 0 to 600 K depend ...

2024

D-A-D- and A-A-D-Type Cyanopyridone Derivatives as a New Class of Hole-Transporting Materials for Perovskite Solar Cells

Mohammad Khaja Nazeeruddin

The present study focused on the development and characterization of four new low-cost hole-transporting materials (HTMs), ZZ01, DJ01, PR01, and PM01, designed based on the concepts of donor-acceptor-donor (D-A-D) or acceptor-acceptor-donor (A-A-D) for app ...

2024

Reinvestigation of the Crystal Structure and Magnetic Properties of M(vo)2(po4)24h2o and Ni0.5(vo)2(po4)21.5h2o (m = Ni2+, Co2+) Compounds

Ivica Zivkovic

In today's technology, the need for data-and energy storage devices with a high efficiency and capacity, as well as a high writing speed for the former is ever increasing. For such applications, materials with a magnetic nature, i.e. Ferro-, Ferri-and Anti ...

2024

Phonon Self-Energy Corrections: To Screen, or Not to Screen

Nicola Marzari, Samuel Poncé

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

American Physical Society2023

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Nicola Marzari, Iurii Timrov, Michele Kotiuga

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

2023

Influence of Dimensionality on the Charge Density Wave Phase of 2H-TaSe2

Helmuth Berger

Metallic transition metal dichalcogenides like tantalum diselenide (TaSe2) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is used to catalog influen ...

WILEY-V C H VERLAG GMBH2022

Ultralong Charge Carrier Recombination Time in Methylammonium Lead Halide Perovskites

László Forró, Andrzej Sienkiewicz, Márton Kollár, Ferenc Simon

Due to their exceptional photovoltaic properties, metal halide perovskites (MHPs) are extensively studied for their potential applications in solar cells. In recent years, the power conversion efficiencies of MHPs-based solar cells rapidly increased from t ...

2022

Push-Pull Effect of Terpyridine Substituted by Triphenylamine Motive-Impact of Viscosity, Polarity and Protonation on Molecular Optical Properties

Etienne Christophe Socie, Oliviero Cannelli

The introduction of an electron-donating triphenylamine motive into a 2,2',6',2''-terpyridine (terpy) moiety, a cornerstone molecular unit in coordination chemistry, opens new ways for a rational design of photophysical properties of organic and inorganic ...

MDPI2022

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

Laura Piveteau, Claudia Esther Avalos

The body-centered cubic (bcc) polymorph of NaCB11H12 has been stabilized at room temperature by highenergy mechanical milling. Temperature-dependent electrochemical impedance spectroscopy shows an optimum at 45-min milling time, leading to an rt conductivi ...

AMER CHEMICAL SOC2021

Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors

Samuel Poncé

Semiconducting polycrystalline thin films are cheap to produce and can be deposited on flexible substrates, yet high-performance electronic devices usually utilize single-crystal semiconductors, owing to their superior charge-carrier mobilities and longer ...

2021

Multi-Length Scale Structure of 2D/3D Dion-Jacobson Hybrid Perovskites Based on an Aromatic Diammonium Spacer

Michael Graetzel, David Lyndon Emsley, Dominik Józef Kubicki, Thomas La Grange, Jovana Milic, Aditya Mishra, Amita Ummadisingu, Algirdas Ducinskas

Dion-Jacobson (DJ) iodoplumbates based on 1,4-phenylenedimethanammonium (PDMA) have recently emerged as promising light absorbers for perovskite solar cells. While PDMA is one of the simplest aromatic spacers potentially capable of forming a DJ structure b ...

2021

Iterative Unbiasing of Quasi-Equilibrium Sampling

Michele Ceriotti, Bingqing Cheng, Federico Giberti

Atomistic modeling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an appropriately chosen s ...

AMER CHEMICAL SOC2020

Subangstrom Edge Relaxations Probed by Electron Microscopy in Hexagonal Boron Nitride

Oleg Yazyev

Theoretical research on the two-dimensional crystal structure of hexagonal boron nitride (h-BN) has suggested that the physical properties of h-BN can be tailored for a wealth of applications by controlling the atomic structure of the membrane edges. Unexp ...

Amer Physical Soc2012

Sex moderates the relationship between cognitive disorganisation and visual backward masking: potential implications for an endophenotype of schizophrenia

Michael Herzog, Christine Mohr

Schizophrenia is a severe mental disorder that impairs individuals’ life, often chronically and from early adulthood on. There is a search for endophenotypes, i.e. stable markers of the genetic underpinnings of the disease. Visual backward masking (VBM) is ...

2012