Behavior of intrinsic defects in BaF2 under uniaxial compressions: An ab initio investigation

J Dai, Q Hu, W Sun, C Hu, PM Oppeneer… - Materials Today …, 2021 - Elsevier
We revisit the defects and related optical properties of one of the prototypical scintillator
materials, Ba F 2, by means of density functional theory calculations. The interstitial F atom is …

Electronic and Optical Properties of Alkaline Earth Metal Fluoride Crystals with the Inclusion of Many-Body Effects: A Comparative Study on Rutile MgF2 and Cubic …

G Cappellini, J Furthmüller, F Bechstedt, S Botti - Symmetry, 2023 - mdpi.com
We conducted a systematic investigation using state-of-the-art techniques on the electronic
and optical properties of two crystals of alkaline earth metal fluorides, namely rutile MgF 2 …

[PDF][PDF] The nuclear excitation of thorium-229 in the CaF2 environment

K Beeks, T Schumm - eng. PhD thesis. Wien: TU Wien, 2022 - inspirehep.net
The 229 Th nucleus has the lowest known first nuclear excited state out of all isotopes. The
transition energy from ground to first excited state was measured to be between 7.88 eV and …

Inducing d 0 magnetism in new SrCl2 monolayer towards spintronic applications

V Van On, R Ponce-Pérez, CV Ha… - Physica …, 2024 - iopscience.iop.org
Magnetism engineering in two-dimensional (2D) materials has been widely explored to
make new spintronic materials. In this work, the do** (with alkali metals at Sr sublattice …

Shift of band gap from indirect to direct and optical response of CaO by do** S, Se, Te

G Murtaza, R Khenata, A Safeer, ZA Alahmed… - Computational materials …, 2014 - Elsevier
Density functional theory is applied to explore the structural, electronic and optical properties
of chalcogen (S, Se, Te) doped CaO in rocksalt phase. The calculated structural parameters …

The nuclear excitation of thorium-229 in the CaF2 environment: development of a crystalline nuclear clock

K Beeks - 2022 - repositum.tuwien.at
The 229Th nucleus has the lowest known 1rst nuclear excited state out of all isotopes. The
transition energy from ground to1rst excited state was measured to be between 7.88 eV and …

Effect of pressure on structural, electronic and optical properties of SrF2: a first principles study

DM Hoat, JF Rivas Silva, A Méndez Blas… - Revista mexicana de …, 2018 - scielo.org.mx
We report results of the first principles calculations of structural, electronic and optical
properties of SrF 2 under pressure, performed using full-potential linearized augmented …

Mechanical Properties of Multifunctional TiF4 from First-Principles Calculations

RM Jebasty, R Vidya - ACS Biomaterials Science & Engineering, 2019 - ACS Publications
Titanium tetrafluoride (TiF4) plays a crucial role in prerestorative dentistry, the synthesis of
metal fluorides and titanium silicate thin films, enhancing the photocatalytic activity of TiO2 …

A post annealing effect on SrF2 nano particles: Structural, morphological, functional and dosimetric properties

MS Bhadane, KH Gavhane, VS Ghemud… - Journal of Alloys and …, 2020 - Elsevier
We report structural, morphological, functional and dosimetric properties of strontium fluoride
(SrF 2) nanophosphor synthesized by chemical co-precipitation method. The synthesized …

Effect of Pressure on the Optical Properties of Cubic-BaF2 Scintillator Crystal: A First-Principles Investigation Using the Modified Becke–Johnson Potential

MR Benam, MM Sarmazdeh, F Fooladchang - Journal of Electronic …, 2017 - Springer
In this paper, the variation with hydrostatic pressure of some optical properties of the cubic-
BaF 2 scintillator crystal, including the dielectric function, the energy loss function, and the …