Entropic elasticity and negative thermal expansion in a simple cubic crystal

D Wendt, E Bozin, J Neuefeind, K Page, W Ku… - Science …, 2019 - science.org
While most solids expand when heated, some materials show the opposite behavior:
negative thermal expansion (NTE). In polymers and biomolecules, NTE originates from the …

Mott insulating low thermal expansion perovskite

D Sheets, K Lyszak, M Jain, GW Fernando, I Sochnikov… - Physical Review B, 2023 - APS
We characterize perovskite TiF 3, a material which is reported to display significant negative
thermal expansion at elevated temperatures above its cubic-to-rhombohedral structural …

A Comparative Thermodynamic Study of AlF3, ScF3, Al0.5Sc0.5F3, and In0.5Sc0.5F3 for Optical Coatings: A Computational Study

AB Alruqi, NO Ongwen - Coatings, 2023 - mdpi.com
Optical coatings are thin layers of materials applied to optical components in order to modify
the transmission, reflection, or polarization properties of light. The common materials used …

Chemical bonding effects in Sc compounds studied using X-ray absorption and X-ray photoelectron spectroscopies

A Zimina, A Léon, R Steininger - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Advances on understanding the nature of the chemical bonding and electron correlation
effects during the X-ray absorption process in ionic–covalent metal complexes has been …

Negative thermal expansion in hexagonal VF3 predicted by first-principles calculation

D Yang, H Xia, Y Tang, M Pi, Y Li - Smart Materials and …, 2024 - iopscience.iop.org
Searching negative thermal expansion (NTE) materials is challenging. Herein, hexagonal
VF 3 is predicted as a new NTE material for the first time. VF 3 displays NTE property in the …

Empty perovskites as coulomb floppy networks: entropic elasticity and negative thermal expansion

AV Tkachenko, IA Zaliznyak - Physical Review B, 2021 - APS
Floppy networks (FNs) provide valuable insight into the origin of anomalous mechanical and
thermal properties in soft matter systems, from polymers, rubber, and biomolecules to …

Electronic structure of mono-, di-and tri-fluorides: Hybrid functional and modified Becke–Johnson potential calculations

H Abu-Farsakh, MS Abu-Jafar, A Qteish - Computational Materials Science, 2024 - Elsevier
Metal fluorides are ionic compounds with intriguing properties and a wide range of industrial
and technological applications. In this paper, we present the results of an extensive first …

Landau theory and giant room-temperature barocaloric effect in metal trifluorides

A Corrales-Salazar, RT Brierley, PB Littlewood… - Physical Review …, 2017 - APS
The structural phase transitions of MF 3 (M= Al, Cr, V, Fe, Ti, Sc) metal trifluorides are
studied within a simple Landau theory consisting of tilts of rigid MF 6 octahedra associated …

Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics

D Bocharov, Y Rafalskij, M Krack… - IOP Conference …, 2019 - iopscience.iop.org
The crystal lattice of cubic scandium fluorine (ScF 3) exhibits negative thermal expansion
(NTE) over a wide range of temperatures from 10 K to 1100 K. Here the NTE effect in ScF 3 …

Low-temperature luminescence of ScF3 single crystals under excitation by VUV synchrotron radiation

V Pankratova, J Purans, V Pankratov - Low Temperature Physics, 2020 - pubs.aip.org
Photoluminescence and excitation spectra of ScF 3 single crystals have been measured
under vacuum ultraviolet excitations utilizing undulator synchrotron radiation from 1.5 GeV …