Publication

Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study

Publications associées (32)

Addressing shape and extent of Weyl cones in TaAs by Landau level spectroscopy

TaAs is a prime example of a topological semimetal with two types of Weyl nodes, W-1 and W-2, whose bulk signatures have proven elusive. We apply Landau level spectroscopy to crystals with multiple facets and identify-among other low-energy excitations bet ...

AMER PHYSICAL SOC2022

Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn

William Curtin, Daniel John Gilles Marchand

Most metallurgical properties, e.g., dislocation propagation, precipitate formation, can only be fully understood atomistically but most phenomena and quantities of interest cannot be measured experimentally. Accurate simulation methods are essential but f ...

2022

Optomechanical response of a strongly interacting Fermi gas

Jean-Philippe Brantut, Victor Youri Helson, Kevin Etienne Robert Roux, Hideki Konishi, Timo Zwettler

We study a Fermi gas with strong, tunable interactions dispersively coupled to a high-finesse cavity. Upon probing the system along the cavity axis, we observe a strong optomechanical Kerr nonlinearity originating from the density response of the gas to th ...

AMER PHYSICAL SOC2022

Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5

Yi-Chiang Sun, Xiangwei Huang, Philip Johannes Walter Moll, Matthias Carsten Putzke, Chunyu Guo

The cascade of electronic phases in CsV3Sb5 raises the prospect to disentangle their mutual interactions in a clean, strongly interacting kagome lattice. When the kagome planes are stacked into a crystal, its electronic dimensionality encodes how much of t ...

AMER PHYSICAL SOC2022

Anisotropic and nonlinear transport in microstructured 3D topological semimetals

Xiangwei Huang

Topological semimetals are frequently discussed as materials platforms for future electronics that exploit the remarkable properties of their quasiparticles. These ideas are mostly based on dispersion relations that mimic relativistic particles, such as We ...

EPFL2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Pengfei Ou, Xiao Zhou, Cheng Chen

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

N-Type Conductive Small Molecule Assisted 23.5% Efficient Inverted Perovskite Solar Cells

Ulf Anders Hagfeldt, Hui Chen, Jiabao Yang, Hadi Salari, Xiong Li, Tong Wang, Bowen Yang

Because of the compatibility with tandem devices and the ability to be manufactured at low temperatures, inverted perovskite solar cells have generated far-ranging interest for potential commercial applications. However, their efficiency remains inadequate ...

WILEY-V C H VERLAG GMBH2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Strengthening mechanisms in dilute and random solid solution high-entropy BCC alloys

Alireza Ghafarollahi

Tuning the mechanical properties of metals, including strength, through adjusting the type and/or concentration of added solute elements, has been recognized as an effective way to design and produce materials with desired or optimized mechanical propertie ...

EPFL2022

Ferroelectric Effects Probed by in situ Transmission Electron Microscopy

Reinis Ignatans

Ferroelectric perovskite oxides are widely used in sensors, actuators and optical modulators and, at the same time, they show promise for implementation in future applications such as energy storage, memory and cooling devices. At the infancy of the discov ...

EPFL2022

Optical spectroscopy of earth-abundant zinc pnictides for photovoltaics

Elias Zsolt Stutz

Zinc phosphide (Zn3P2) is an earth-abundant semiconductor with promising properties for applications as an absorber in photovoltaics. To beat the 40 years old record power conversion efficiency of solar cells made with this material, a deep understanding o ...

EPFL2022