133 citations · 314 across the 9 of their papers we have counts for
9 papers
A phononic switch based on ferroelectric domain walls
Juan Antonio Seijas-Bellido, Carlos Escorihuela-Sayalero, Miquel Royo +4
The ease with which domain walls (DWs) in ferroelectric materials can be written and erased provides a versatile way to dynamically modulate heat fluxes. In this work we evaluate t…
Vibrational effects in x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) using a semiclassical scheme
Mathias P. Ljungberg
A new method is presented for describing vibrational effects in x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) using a combination of the classi…
X-ray Emission Spectrum of Liquid Ethanol : Origin of Split Peaks
Osamu Takahashi, Mathias P. Ljungberg, Lars G. M. Pettersson
The X-ray emission spectrum of liquid ethanol was calculated using density functional theory and a semi-classical approximation to the Kramers-Heisenberg formula including core-hol…
Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol
M. P. Ljungberg, I. Zhovtobriukh, O. Takahashi +1
We compute the x-ray emission spectrum (XES) of liquid methanol, with the dynamical effects that result from the creation of the core hole included in a semiclassical way. Our meth…
Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems
Mathias P. Ljungberg, Peter Koval, Francesco Ferrari +2
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of acc…
Calculation of the graphene C 1 core level binding energy
Toma Susi, Duncan J. Mowbray, Mathias P. Ljungberg +1
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materia…
First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
Jacek C. Wojdeł, Patrick Hermet, Mathias P. Ljungberg +2
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the…
Temperature-dependent classical phonons from efficient non-dynamical simulations
Mathias P. Ljungberg, Jorge Íñiguez
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evol…
Ab initio investigation of competing instabilities in ferroelectric perovskite PbTiO3
Jacek C. Wojdeł, Patrick Hermet, Mathias P. Ljungberg +2
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite ox…