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Full-Text Articles in Physics
Mass-Analyzed Threshold Ionization Of Lanthanide Imide Lnnh (Ln = La And Ce) Radicals From N–H Bond Activation Of Ammonia, Yuchen Zhang, Silver Nyambo, Dong-Sheng Yang
Mass-Analyzed Threshold Ionization Of Lanthanide Imide Lnnh (Ln = La And Ce) Radicals From N–H Bond Activation Of Ammonia, Yuchen Zhang, Silver Nyambo, Dong-Sheng Yang
Chemistry Faculty Publications
Ln (Ln = La and Ce) atom reactions with ammonia are carried out in a pulsed laser vaporization supersonic molecular beam source. Lanthanide-containing species are observed with time-of-flight mass spectrometry, and LnNH molecules are characterized by mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical calculations. The theoretical calculations include density functional theory for both Ln species and a scalar relativity correction, electron correlation, and spin-orbit coupling for the Ce species. The MATI spectrum of LaNH exhibits a single vibronic band system with a strong origin band and two weak vibronic progressions, whereas the spectrum of CeNH displays two band systems …
Defect-Assisted Tunneling Electroresistance In Ferroelectric Tunnel Junctions, Konstantin Klyukin, L. L. Tao, Evgeny Y. Tsymbal, Vitaly Alexandrov
Defect-Assisted Tunneling Electroresistance In Ferroelectric Tunnel Junctions, Konstantin Klyukin, L. L. Tao, Evgeny Y. Tsymbal, Vitaly Alexandrov
Evgeny Tsymbal Publications
Recent experimental results have demonstrated ferroelectricity in thin films of SrTiO3 induced by antisite TiSr defects. This opens a possibility to use SrTiO3 as a barrier layer in ferroelectric tunnel junctions (FTJs)—emerging electronic devices promising for applications in nanoelectronics. Here using density functional theory combined with quantum-transport calculations applied to a prototypical Pt/SrTiO3/Pt FTJ, we demonstrate that the localized in-gap energy states produced by the antisite TiSr defects are responsible for the enhanced electron tunneling conductance which can be controlled by ferroelectric polarization. Our tight-binding modeling, which takes into account multiple defects, shows that …
Effects Of B And C Doping On Tunneling Magnetoresistance In Cofe/Mgo Magnetic Tunnel Junctions, Andy Paul Chen, John D. Burton, Evgeny Y. Tsymbal, Yuan Ping Feng, Jingsheng Chen
Effects Of B And C Doping On Tunneling Magnetoresistance In Cofe/Mgo Magnetic Tunnel Junctions, Andy Paul Chen, John D. Burton, Evgeny Y. Tsymbal, Yuan Ping Feng, Jingsheng Chen
Evgeny Tsymbal Publications
Using density-functional theory calculations, we investigate the dominant defects formed by boron (B) and carbon (C) impurities in a CoFe/MgO/CoFe magnetic tunnel junction (MTJ) and their influence on conductivity and tunneling magnetoresistance (TMR). We find that, in the O-poor conditions relevant to experiment, B forms the substitutional defect BCo and C forms the interstitial site Ci at the CoFe/MgO interface. The C-doped MTJ is predicted to have a significantly higher TMR than the B-doped MTJ. This is due to interface state densities associated with the majority spin Δ1-symmetry bands being more heavily suppressed by the B …
Dynamic Effects In Electron Momentum Spectroscopy Of Sulfur Hexafluoride, Xing Wang, Shenyue Xu, Chuangang Ning, O. Al-Hagan, Pengfei Hu, Yongtao Zhao, Zhongfen Xu, Jingkang Deng, Enliang Wang, Xueguang Ren, Alexander Dorn, Don H. Madison
Dynamic Effects In Electron Momentum Spectroscopy Of Sulfur Hexafluoride, Xing Wang, Shenyue Xu, Chuangang Ning, O. Al-Hagan, Pengfei Hu, Yongtao Zhao, Zhongfen Xu, Jingkang Deng, Enliang Wang, Xueguang Ren, Alexander Dorn, Don H. Madison
Physics Faculty Research & Creative Works
Electron momentum spectroscopy (EMS) results are presented for the sulfur hexafluoride (SF6) molecule using a high-resolution binary (e, 2e) spectrometer at incident energies (Ei) of 600, 1200, and 2400 eV plus the binding energy. The valence orbital momentum profiles were measured with a binding energy resolution of 0.68 eV and angular resolutions of Δθ = ±0.6⁰, ΔΦ = ±0.85⁰. Whereas the two higher incident energies are in the range where normally EMS measurements do not exhibit an impact-energy dependence, the current experimental data display a dynamic dependence on the impact energies. The measured momentum profiles are compared with predictions from …
Dissipation Effects In Schrödinger And Quantal Density Functional Theories Of Electrons In An Electromagnetic Field, Xiao-Yin Pan, Viraht Sahni
Dissipation Effects In Schrödinger And Quantal Density Functional Theories Of Electrons In An Electromagnetic Field, Xiao-Yin Pan, Viraht Sahni
Publications and Research
Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipation is accounted for via the effective Hamiltonian approach in which the electron mass is time-dependent. The perspective is that of the individual electron: the corresponding equation of motion for the electron or time-dependent differential virial theorem—the ‘Quantal Newtonian’ second law—is derived. According to the law, each electron experiences an external field comprised of a binding electric field, the Lorentz field, and the electromagnetic field. In addition, …
Mc-Pdft Can Calculate Singlet-Triplet Splittings Of Organic Diradicals., Samuel J. Stoneburner, Donald G. Truhlar, Laura Gagliardi
Mc-Pdft Can Calculate Singlet-Triplet Splittings Of Organic Diradicals., Samuel J. Stoneburner, Donald G. Truhlar, Laura Gagliardi
Educator Scholarship
The singlet-triplet splittings of a set of diradical organic molecules are calculated using multiconfiguration pair-density functional theory (MC-PDFT) and the results are compared with those obtained by Kohn-Sham density functional theory (KS-DFT) and complete active space second-order perturbation theory (CASPT2) calculations. We found that MC-PDFT, even with small and systematically defined active spaces, is competitive in accuracy with CASPT2, and it yields results with greater accuracy and precision than Kohn-Sham DFT with the same parent functional. MC-PDFT also avoids the challenges associated with spin contamination in KS-DFT. It is also shown that MC-PDFT is much less computationally expensive than CASPT2 …