X-ray absorption spectroscopy of transition-metal trichalcogenides

Ohno, Youichi; Kaneda, Katsuichi; Okada, S.; Hirama, Kimiaki

doi:10.1016/0022-4596(84)90144-0

Cited by 2 publications

(1 citation statement)

References 30 publications

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“…The large barrier supports the possibility that it could very challenging to change phases. Another high-temperature synthesis technique did not use LiVS 2 but still resulted in the OCT phase [Ohno et al (1982[Ohno et al ( , 1983]. One possibility is that finite temperature plays a role in destabilizing the TP phase since there is evidence that the phonon entropy is greater for the OCT phase [Zhang et al (2013)].…”

Section: Possibility Of Realizing Trigonal Prismatic Vsmentioning

confidence: 99%

Electronic structure and phase stability of strongly correlated electron materials

Isaacs¹

2016

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Electronic structure and phase stability of strongly correlated electron materials Eric B. IsaacsIn this thesis, we use first-principles methods to study a class of systems known as strongly correlated materials in which exceptionally strong electron-electron repulsion in the d or f electron shell can lead to intriguing physical properties. The focus is on transition metal oxide and phosphate intercalation materials such as Li x CoO 2 and Li x FePO 4 , which are employed as the positive electrode in rechargeable Li ion batteries. We also study the transition metal dichalcogenide system VS 2 as a candidate for strong correlation physics with analogous features to the cuprate high-temperature superconductors.Density functional theory (DFT), the standard theory of materials science which can be viewed as an effective single-electron theory, often breaks down for strongly correlated materials. In this thesis, we augment DFT with a more sophisticated many-electron approach known as dynamical mean-field theory (DMFT). We use the resultant DFT+DMFT approach with the numerically exact continuous-time quantum Monte Carlo solver to explore the physics of the materials studied here and probe compositional phase stability and related observables within DFT+DMFT for the first time. The elementary but efficient Hartree-Fock solver for the DMFT equations (i.e., DFT+U ) is also utilized in order to cleanly separate the role of dynamical correlations and to better understand the respective methods. With these ab initio methods, we predict the compositional phase stability, average intercalation voltage, Li order-disorder transition temperature, structural phase stability, phonons, magnetic List of Tables1.1 Exponential scaling of the time to solve the many-electron Schrödinger equation, assuming a single-electron problem takes 1 second to solve numerically and the scaling prefactor is unity. The time to solve a 100-electron problem

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Section: Possibility Of Realizing Trigonal Prismatic Vsmentioning

confidence: 99%

Electronic structure and phase stability of strongly correlated electron materials

Isaacs¹

2016

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Optical characterization of niobium-doped rhenium disulphide single crystals

Dumcenco

Huang

Liang

et al. 2007

Journal of Applied Physics

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In this study, the optical properties of niobium-doped rhenium disulphide ͑ReS 2 :Nb͒ single crystals have been reported. The doping effects of the material were characterized by polarization-dependent transmittance, photoluminescence ͑PL͒, and piezoreflectance ͑PzR͒ measurements in the temperature range of 10-300 K. The indirect energy gap of ReS 2 : Nb shows a slight redshift with respect to the undoped sample. The low temperature PL spectra reveal two near direct band-edge excitonic peaks as well as two additional prominent features at higher energy side. The results agree well with that of the PzR investigation of the sample. In comparison with the undoped ReS 2 , the excitonic transition energies remain practically unchanged, while the broadening parameter of the excitonic transition features slightly increases due to impurity scattering. In addition, the parameters that describe the temperature variations of the band-edge excitonic transitions were evaluated and discussed.

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X-ray absorption spectroscopy of transition-metal trichalcogenides

Cited by 2 publications

References 30 publications

Electronic structure and phase stability of strongly correlated electron materials

Electronic structure and phase stability of strongly correlated electron materials

Optical characterization of niobium-doped rhenium disulphide single crystals

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