42 citations · 164 across the 9 of their papers we have counts for
9 papers
Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites
Luc Walterbos, Alex McEwan, Ravindra Shinde +2
Halide double perovskites (ABB'X) are a long-known class of materials that has recently been rediscovered for diverse applications, including photovoltaics, photocatalysis,…
Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI
Ron Hildebrandt, Michael Seifert, Janine George +5
We demonstrate the determination of anharmonic acoustic phonon properties via second-order Raman scattering exemplarily on copper iodide single crystals. The origin of multi-phonon…
A Quantum-Chemical Bonding Database for Solid-State Materials
Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait +2
An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important…
Glass fracture surface energy calculated from crystal structure and bond-energy data
Marco Holzer, Tina Waurischk, Janine George +2
We present a novel method to predict the fracture surface energy, γ, of isochemically crystallizing silicate glasses using readily available crystallographic structure data of thei…
"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
Brian R. Pauw, Sofya Laskina, Aakash Naik +4
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for…
Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
Maxime Markov, Louis Alaerts, Henrique P. C. Miranda +7
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. He…
Combining phonon accuracy with high transferability in Gaussian approximation potential models
Janine George, Geoffroy Hautier, Albert P. Bartók +2
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodol…
Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine and naphthalene
Janine George, Ruimin Wang, Ulli Englert +1
Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very rece…
Lattice thermal expansion and anisotropic displacements in α-sulfur from diffraction experiments and first-principles theory
Janine George, Volker L. Deringer, Ai Wang +3
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are rout…