Luminescent materials : a quantum chemical approach for computer-aided discovery and design / Zoi.la Barandiarán, Jonas Joos, and Luis Seijo.

Author
Barandiarán, Zoila [Browse]
Format
Book
Language
English
Published/​Created
  • Cham, Switzerland : Springer, [2022]
  • ©2022
Description
1 online resource (381 pages)

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Series
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Description based on print version record.
Contents
  • Intro
  • Foreword
  • Preface
  • Contents
  • Acronyms
  • Part I Multiconfigurational Ab Initio Embedded-Cluster Methods for Luminescent Materials
  • 1 Quantum Chemistry Methods
  • 1.1 Crowded Manifolds of Local Excited States of Luminescent
  • 1.2 Embedded-Cluster Approximation for Local Properties of Materials
  • 1.2.1 Self-Consistent Embedded Ions (SCEI) Calculations
  • 1.2.2 Relaxation and Polarization of the Cluster Environment
  • 1.3 Relativistic Effects for Lanthanides and Other Heavy Elements
  • 1.3.1 Douglas-Kroll-Hess Relativistic Hamiltonian
  • 1.3.2 Spin-Orbit Coupling Hamiltonian
  • 1.4 Electron Correlation for Rich and Crowded Manifolds of Excited States
  • 1.4.1 Static Correlation and Multiconfigurational Expansions: CASSCF and RASSCF
  • 1.4.2 Static Plus Dynamic Correlation and Multi-references: CASPT2 and RASPT2
  • 1.5 Electron Correlation and Spin-Orbit Coupling Together: RASSI-SO
  • References
  • 2 Feasibility and Accuracy: Criteria and Choices
  • 2.1 Gaussian Basis Sets
  • 2.1.1 Orthogonalization Functions
  • 2.1.2 Interstitial Functions
  • 2.2 Host Embedding Potentials
  • 2.3 Multiconfigurational Expansions of Many-Electron Wave Functions
  • 2.3.1 Restricting Spin Multiplicities of the Wave Functions
  • 2.3.2 Criteria to Define the Restricted Active Space and the Target States in SA-RASSCF Calculations
  • 2.4 Double-Shell Effect in Lanthanides: 4f Radial Correlation
  • 3 Calculations of Local Properties of Luminescent Materials
  • 3.1 Potential Energy Surfaces and Curves
  • 3.1.1 Ground and Excited State Local Structures and Vibrations
  • 3.1.2 State Energy Differences and Potential Energy Crossings
  • 3.2 Oscillator Strengths and Spontaneous Emission Lifetimes
  • 3.3 Absorption and Emission Spectra Profiles
  • References.
  • Part II Tutorial: Performing Ab Initio Calculations on Complex Manifolds of Excited States of Lanthanides in Solids
  • 4 Symmetry Handling
  • 4.1 Group and Representation Theoretical Ingredients
  • 4.1.1 Definitions
  • 4.1.2 Representations
  • 4.1.3 Symmetry Group
  • 4.1.4 Spherical Symmetry
  • 4.1.5 Discrete Symmetry
  • 4.1.6 Double Point Groups
  • 4.2 Crystal Field Theory from a Representation Theoretical Perspective
  • 4.2.1 Weak Crystal Field
  • 4.2.2 Intermediate Crystal Field
  • 4.2.3 Strong Crystal Field
  • 4.3 Example: Pr3+ in BaF2
  • 4.3.1 Connecting Oh with D2h Irreps
  • 4.3.2 Symmetry of Molecular Orbitals
  • 4.3.3 Active Space
  • 4.3.4 Spin-Free Roots
  • 4.3.5 Spin-Orbit Coupling
  • 5 Configuration Coordinate Energy Diagrams of Optically Active Sites in BaF2
  • 5.1 The Project Directory
  • 5.2 4f1 and 5d1 States of Ce3+ and 4f0 State of Ce4+ in BaF2
  • 5.2.1 Calculating One- and Two-Electron Integrals with seward
  • 5.2.2 Obtaining Good Initial Orbitals for Multireference Wave Function Calculations
  • 5.2.3 Performing CASSCF Calculations
  • 5.2.4 Performing Multi-State CASPT2 Calculations
  • 5.2.5 Performing RASSI-Spin-Orbit Calculations
  • 5.3 4f2 and 4f15d1 States of Pr3+ and 4f1 and 5d1 States of Pr4+ in BaF2
  • 5.3.1 Calculating One- and Two-Electron Integrals with seward
  • 5.3.2 Initial Orbitals
  • 5.3.3 Performing CASSCF Calculations
  • 5.3.4 Performing Multi-state CASPT2 Calculations
  • 5.3.5 Performing RASSI-Spin-Orbit Calculations
  • Part III Excited State Manifolds of Luminescent Materials
  • 6 Impurity States
  • 6.1 4fN Manifolds
  • 6.1.1 4f1 Manifold of Ce3+
  • 6.1.2 4f2 Manifold of Pr3+
  • 6.1.3 4f5 Manifold of Sm3+
  • 6.1.4 4f6 Manifold of Sm2+
  • 6.1.5 4f6 Manifold of Eu3+
  • 6.1.6 4f7 Manifold of Eu2+
  • 6.1.7 4f13 Manifold
  • 6.2 4fN-15d Manifolds
  • 6.2.1 5d1 Manifold of Ce3+.
  • 6.2.2 4f5d Manifold of Pr3+
  • 6.2.3 4f55d Manifold of Sm2+
  • 6.2.4 4f65d Manifold of Eu2+
  • 6.2.5 4f125d Manifold of Tm2+
  • 6.2.6 4f135d Manifold of Yb2+
  • 6.3 4fN-16s and Impurity-Trapped-Exciton Manifolds
  • 6.3.1 Impurity-Trapped-Exciton of Ce3+
  • 6.3.2 4f6s and 4fφITE Manifolds of Pr3+
  • 6.3.3 4f6φITE Manifold of Eu2+
  • 6.3.4 4f136s and 4f13φITE Manifolds of Yb2+
  • 7 Charge Transfer States
  • 7.1 Ligand-to-Metal Charge Transfer LMCT
  • 7.1.1 LMCT States of CaTiO3 and CaZrO3
  • 7.2 Inter-Valence Charge Transfer IVCT
  • 7.3 Metal-to-Metal Charge Transfer MMCT
  • 7.4 Ab Initio Diabatic IVCT and MMCT Configuration Coordinate Diagrams
  • 7.4.1 Adiabatic Potential Energy Surfaces
  • 7.4.2 Diabatic Potential Energy Surfaces
  • 7.5 Empirical IVCT and MMCT Diagrams
  • Part IV Fundamental Studies on Luminescence
  • 8 Solid-State Lighting Phosphors
  • 8.1 Ce-Doped Yttrium Aluminum Garnet
  • 8.2 Search for Red Phosphors
  • 8.2.1 Ce3+-Doped Garnets
  • 8.2.2 Bi-doped SrB4O7
  • 8.2.3 Pr-Doped CaTiO3 and CaZrO3
  • 9 Fundamental Spectroscopic Studies
  • 9.1 Ce3+ in Elpasolites, Garnets, and Other Hosts
  • 9.2 Pr3+ in CaF2
  • 9.3 Sm3+ and Sm2+ in CaF2
  • 9.4 Eu2+ and Eu3+ in Fluorides and Sulfides
  • 9.4.1 4f6 Manifold of Eu3+
  • 9.4.2 4f7 Manifold of Eu2+
  • 9.4.3 4f65d Manifold of Eu2+
  • 9.5 Tm2+ in Halide Perovskites
  • 9.6 Yb2+ in SrCl2
  • 9.7 Actinide Ions in Hosts
  • 9.7.1 Pa4+ in Cs2ZrCl6
  • 9.7.2 U4+ in Cs2ZrCl6 and Cs2GeF6
  • 9.7.3 U3+ in Cs2NaYCl6
  • Part V Insights into the Complexity of Luminescent Materials
  • 10 Active Centers of Luminescent Materials
  • 10.1 Bond Length Changes upon 4frightarrow5d Excitations
  • 10.2 Defects Mutually Attract Each Other and Distribute In-Homogeneously
  • 10.3 Pauli Antisymmetry Interactions Between Host and Active Center.
  • 10.3.1 Red Shift of YAG:Ce3+d-f Emission upon Co-doping with La3+
  • 10.3.2 Multiplets of the Cr3+ R1-Line: Controlling Pauli Antisymmetry Strength
  • 10.4 4fN-16s States Rise Their Energies in Hosts with Respect to Free-Ions
  • 10.5 The Excited States of Eu-Doped Luminescent Materials
  • 11 Electron Transfer and Luminescence
  • 11.1 Role of LMCT States in the Color Control of Pr Luminescence
  • 11.2 IVCT States of Mixed-Valence Lanthanide-Activated Phosphors
  • 11.2.1 Role of IVCT States in the Complex Interplay Between Regular and Anomalous Emission of Yb2+ in Fluorite-Type Hosts
  • 11.2.2 Anomalous Emission of Ce3+ in Elpasolite Hosts
  • 11.2.3 Anomalous Red and Infrared Emission of Ce3+ in SrS
  • 11.2.4 IR Laser Induced Broadband Anti-Stokes White Emission of Sr2CeO4
  • 11.2.5 Direct Evidence of IVCT States of Eu-Doped Luminescent Materials
  • 11.2.6 Invariance of IVCT Absorption Onset Across the Lanthanide Series
  • 11.3 MMCT States of Co-doped Lanthanide-Activated Phosphors
  • 11.3.1 Broadband Infrared LEDs Based on Europium-to-Terbium Charge Transfer Luminescence
  • 11.3.2 Charge Transfer from Eu2+ to Trivalent Lanthanide Co-Dopants: Systematic Behavior Across the Series
  • 11.4 Role of Compensator-to-Dopant Charge Transfer in the Complex …
ISBN
3-030-94984-2
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