Anisotropic orbital occupation and Jahn-Teller distortion of orthorhombic YMnO3 epitaxial films: A combined experimental and theoretical study on polarization-dependent x-ray absorption spectroscopy

2014 ◽  
Vol 140 (15) ◽  
pp. 154503 ◽  
Author(s):  
Shu-Chih Haw ◽  
Jenn-Min Lee ◽  
Shin-Ann Chen ◽  
Kueih-Tzu Lu ◽  
Pao-An Lin ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Theoretical Study ◽  
Epitaxial Films ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion ◽  
Orbital Occupation

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

scholarly journals Stability of Jahn-Teller distortion inLaMnO3under pressure: An x-ray absorption study

2007 ◽  
Vol 75 (5) ◽  
Author(s):  
Aline Y. Ramos ◽  
Hélio C. N. Tolentino ◽  
Narcizo M. Souza-Neto ◽  
Jean-Paul Itié ◽  
Liliana Morales ◽  
...  
Keyword(s):  
Absorption Study ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

Temperature-dependent X-ray absorption near edge spectroscopy of doped LaMnO3: Ion-size and the Jahn–Teller distortion effects

2009 ◽  
Vol 404 (8-11) ◽  
pp. 1404-1408 ◽  
Author(s):  
Y.T. Tsai ◽  
W.J. Chang ◽  
S.W. Huang ◽  
J.-Y. Lin ◽  
J.Y. Lee ◽  
...  
Keyword(s):  
Temperature Dependent ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
Ion Size ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

scholarly journals The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the experimental measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source have been described in a companion paper [M. Epshtein et al., J. Am.<br>Chem. Soc., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

ORBITAL ORDERING IN LaMnO3: CLUSTER MODEL CALCULATION OF RESONANT X-RAY SCATTERING AND X-RAY ABSORPTION AT THE MnL2,3 EDGE

2002 ◽  
Vol 09 (02) ◽  
pp. 1167-1171 ◽  
Author(s):  
M. TAGUCHI ◽  
M. ALTARELLLI
Keyword(s):  
Linear Dichroism ◽  
Orbital Ordering ◽  
Teller Distortion ◽  
X Ray ◽  
X Ray Scattering ◽  
Jahn Teller ◽  
Crystal Field Parameters ◽  
X Ray Absorption ◽  
Jahn Teller Distortion ◽  
Ray Scattering

We report theoretical results for resonant X-ray scattering (RXS) and linear dichroism (LD) in X-ray absorption spectra at the Mn L 2,3 edge in LaMnO 3, with special attention to the observation of orbital ordering. Calculations were performed on a ( MnO 6)10- cluster with D 4h symmetry, including the effect of intra-atomic multiplet coupling in the Mn ion. Anisotropy effects are also included, through the anisotropic Mn 3d– O 2p hybridization and crystal field parameters for Mn 3d states. The agreement between theory and experiment is good. Moreover, we show that the intensity of the peaks at the L 3 edge are strongly dependent on the Jahn–Teller distortion, while the peaks at the L 2 edge are mostly related to the orbital ordering.

Jahn-Teller transition ofLiMn2O4studied by x-ray-absorption spectroscopy

1998 ◽  
Vol 58 (1) ◽  
pp. 8-11 ◽  
Author(s):  
Hirotaka Yamaguchi ◽  
Atsuo Yamada ◽  
Hiromoto Uwe
Keyword(s):  
Absorption Spectroscopy ◽  
X Ray ◽  
Teller Transition ◽  
Jahn Teller ◽  
X Ray Absorption
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