Debye-Waller effects in Bethe-Salpeter calculations: Bridging the gap between XANES and EXAFS

被引:0
作者
Shirley, Eric L. [1 ]
Woicik, Joseph C. [2 ]
机构
[1] NIST, Sensor Sci Div, Phys Measurement Lab, Gaithersburg, MD 20899 USA
[2] NIST, Mat Measurement Sci Div, Mat Measurement Lab, Gaithersburg, MD 20899 USA
关键词
Bethe-Salpeter equation; Debye-Waller; Theory; X-ray absorption; X-RAY-ABSORPTION; FINE-STRUCTURE; EDGE;
D O I
10.1016/j.radphyschem.2024.111709
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a method to incorporate Debye-Waller effects on core-excitation spectra within frameworks other than real-space, multiple-scattering formulations. The method draws ideas used in multiple-scattering theory to realize effects of variations in interatomic distances, and the method accomplishes this without benefit of the atom-by-atom nature in which multiple-scattering calculations are formulated. We test the method in four metals and one semiconductor over a range of temperatures and compare all theoretical results to experiment. The method is agnostic regarding the source of interatomic distance information, and it should be applicable to a wide range of systems, including systems without crystalline periodicity.
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页数:5
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共 25 条
  • [1] THEORY OF EXTENDED X-RAY ABSORPTION-EDGE FINE-STRUCTURE (EXAFS) IN CRYSTALLINE SOLIDS
    ASHLEY, CA
    DONIACH, S
    [J]. PHYSICAL REVIEW B, 1975, 11 (04): : 1279 - 1288
  • [2] DAFNE-Light DXR1 Soft X-Ray Synchrotron Radiation Beamline: Characteristics and XAFS Applications
    Balerna, Antonella
    [J]. CONDENSED MATTER, 2019, 4 (01): : 1 - 12
  • [3] TEMPERATURE AND POLARIZATION DEPENDENCE OF EXTENDED X-RAY ABSORPTION FINE-STRUCTURE SPECTRA
    BENI, G
    PLATZMAN, PM
    [J]. PHYSICAL REVIEW B, 1976, 14 (04): : 1514 - 1518
  • [4] Bersuker I. B., 1989, VIBRONIC INTERACTION, V1st
  • [5] Effect of atomic vibrations on the x-ray absorption spectra at the K edge of Al in α-Al2O3 and of Ti in TiO2 rutile
    Brouder, Christian
    Cabaret, Delphine
    Juhin, Amelie
    Sainctavit, Philippe
    [J]. PHYSICAL REVIEW B, 2010, 81 (11):
  • [6] Campbell J.L., 2001, Atomic Data Nucl. Data Tables, V77
  • [7] Local atomic geometry and Ti 1s near-edge spectra in PbTiO3 and SrTiO3
    Cockayne, Eric
    Shirley, Eric L.
    Ravel, Bruce
    Woicik, Joseph C.
    [J]. PHYSICAL REVIEW B, 2018, 98 (01)
  • [8] 2P X-RAY ABSORPTION OF 3D TRANSITION-METAL COMPOUNDS - AN ATOMIC MULTIPLET DESCRIPTION INCLUDING THE CRYSTAL-FIELD
    DEGROOT, FMF
    FUGGLE, JC
    THOLE, BT
    SAWATZKY, GA
    [J]. PHYSICAL REVIEW B, 1990, 42 (09): : 5459 - 5468
  • [9] Efficient implementation of core-excitation Bethe-Salpeter equation calculations
    Gilmore, K.
    Vinson, John
    Shirley, E. L.
    Prendergast, D.
    Pemmaraju, C. D.
    Kas, J. J.
    Vila, F. D.
    Rehr, J. J.
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2015, 197 : 109 - 117
  • [10] Numerical quantification of the vibronic broadening of the SrTiO3 Ti L-edge spectrum
    Gilmore, Keith
    Shirley, Eric L.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (31)