4.6 Article

Electron Trap Depths in Cubic Lutetium Oxide Doped with Pr and Ti, Zr or HfFrom Ab Initio Multiconfigurational Calculations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Materials Science, Multidisciplinary

The effect of temperature and excitation energy of the high- and low-spin 4f → 5d transitions on charging of traps in Lu2O3 :Tb,M (M = Ti, Hf)

Dagmara Kulesza et al.

Summary: This work presents a fresh insight into the characteristics of excited charges trapping in Lu 2 O 3 :Tb,M (M = Ti, Hf) ceramics as storage and/or persistent luminescence phosphors. By conducting versatile experiments, the study reveals the dual-nature of these materials and the influence of shallow and deep traps on persistent luminescence. The findings also highlight the effects of irradiation conditions and sample charging temperature on trap filling efficiency and energy distribution.

ACTA MATERIALIA (2022)

Article Chemistry, Multidisciplinary

Defects in hafnium-doped lutetium oxide and the corresponding electron traps: a meta-generalized gradient approximation study

Andrii Shyichuk et al.

Summary: Lu2O3-based materials have been found to efficiently trap excited charge carriers, and density functional theory calculations show that in most cases, the additional electron charge is localized at the dopant site. However, some dopant/defect states overlap with the conduction band and cannot correspond to electron trapping. The study suggests that more complex defects are involved in explaining the deep traps observed in Lu2O3.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2022)

Article Chemistry, Physical

Charge transfer from Eu2+ to trivalent lanthanide co-dopants: Systematic behavior across the series

Jonas J. Joos et al.

Summary: This study reveals how direct metal-to-metal charge transfer between Eu2+ luminescence activator and Ln(3+) co-dopant systematically dictates the luminescence and optical properties of CaF2. By comparing the structures and energies of electronic manifolds, vibrational force constants, and structural properties, the predictions of five different behaviors of CaF2:Eu2+, Ln(3+) co-doped materials after MMCT absorption can be determined.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Materials Science, Multidisciplinary

Elucidation of the electron transfer mechanism in Eu2+and Sm3+codoped CaF2: A step towards better understanding of trapping and detrapping in luminescent materials

Jonas J. Joos et al.

Summary: Contrary to the popular model, combined theoreticalexperimental efforts show that electron phototransfer in lanthanide-doped crystals is direct, without involving the conduction band of the host. It is also shown that visible light can induce reverse electron transfer.

PHYSICAL REVIEW B (2021)

Article Chemistry, Physical

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Direct Evidence of Intervalence Charge-Transfer States of Eu-Doped Luminescent Materials

Jonas J. Joos et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Chemistry, Physical

OpenMolcas: From Source Code to Insight

Ignacio Fdez Galvan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Materials Science, Multidisciplinary

Mid-Infrared spectroscopic characterization of Pr3+:Lu2O3

Alessandra Toncelli et al.

OPTICAL MATERIALS EXPRESS (2019)

Article Optics

On thermoluminescence of Lu2O3:Tb,Ta ceramic storage phosphors

Eugeniusz Zych et al.

JOURNAL OF LUMINESCENCE (2017)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Nanoscience & Nanotechnology

Rapid and Energy-Saving Microwave-Assisted Solid-State Synthesis of Pr3+-, Eu3+-, or Tb3+-Doped Lu2O3 Persistent Luminescence Materials

Cassio C. S. Pedroso et al.

ACS APPLIED MATERIALS & INTERFACES (2016)

Article Chemistry, Inorganic & Nuclear

Lu2O3-based storage phosphors. An (in)harmonious family

Dagmara Kulesza et al.

COORDINATION CHEMISTRY REVIEWS (2016)

Article Chemistry, Physical

Metal-to-metal charge transfer between dopant and host ions: Photoconductivity of Yb-doped CaF2 and SrF2 crystals

Zoila Barandiaran et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Materials Science, Multidisciplinary

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La-Lu)

M. Topsakal et al.

COMPUTATIONAL MATERIALS SCIENCE (2014)

Article Materials Science, Multidisciplinary

Pseudopotentials for high-throughput DFT calculations

Kevin F. Garrity et al.

COMPUTATIONAL MATERIALS SCIENCE (2014)

Article Optics

Pressure-induced Pr3+ 3P0 luminescence in cubic Y2O3

Alok M. Srivastava et al.

JOURNAL OF LUMINESCENCE (2014)

Article Chemistry, Inorganic & Nuclear

Energy Recovery from Lu2O3:Tb,Hf Ceramic Storage Phosphors

Eugeniusz Zych et al.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES (2014)

Article Chemistry, Physical

Lu2O3:Pr,Hf Storage Phosphor: Compositional and Technological Issues

Aneta Wiatrowska et al.

MATERIALS (2014)

Article Chemistry, Physical

Managing the Properties of Lu2O3:Tb,Hf Storage Phosphor by Means of Fabrication Conditions

Dagmara Kulesza et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

Article Chemistry, Physical

Traps Formation and Characterization in Long-Term Energy Storing Lu2O3:Pr,Hf Luminescent Ceramics

Aneta Wiatrowska et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

Article Chemistry, Physical

Exact decoupling of the relativistic Fock operator

Daoling Peng et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Materials Science, Multidisciplinary

5d-4f and 4f-4f emissions in Ln-doped sesquioxide ceramics

H. Retot et al.

OPTICAL MATERIALS (2011)

Article Chemistry, Physical

Ab initio theoretical study of luminescence properties of Pr3+-doped Lu2O3

Jose Luis Pascual et al.

THEORETICAL CHEMISTRY ACCOUNTS (2011)

Article Chemistry, Physical

The complete active space SCF method in a fock-matrix-based super-CI formulation

Björn O. Roos

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Nuclear Science & Technology

Lu2O3:Tb,Hf storage phosphor

Dagmara Kulesza et al.

RADIATION MEASUREMENTS (2010)

Article Chemistry, Physical

An arbitrary order Douglas-Kroll method with polynomial cost

Daoling Peng et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Chemistry, Physical

Fast calculation of the electrostatic potential in ionic crystals by direct summation method

Alain Gelle et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

Bjoern O. Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Nuclear Science & Technology

Theory of thermoluminescence

A. J. J. Bos

RADIATION MEASUREMENTS (2006)

Article Chemistry, Physical

Douglas-Kroll-Hess Theory: a relativistic electrons-only theory for chemistry

Markus Reiher

THEORETICAL CHEMISTRY ACCOUNTS (2006)

Article Chemistry, Physical

New relativistic ANO basis sets for transition metal atoms

BO Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Main group atoms and dimers studied with a new relativistic ANO basis set

BO Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)