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Full-Text Articles in Physics
The 'Quantal Newtonian' First Law: A Complementary Perspective To The Stationary-State Quantum Theory Of Electrons, Viraht Sahni
The 'Quantal Newtonian' First Law: A Complementary Perspective To The Stationary-State Quantum Theory Of Electrons, Viraht Sahni
Publications and Research
A complementary perspective to the Göttingen-Copenhagen interpretation of stationary-state quantum theory of electrons in an electromagnetic field is described. The perspective, derived from Schrödinger-Pauli theory, is that of the individual electron via its equation of motion or ‘Quantal Newtonian’ First Law. The Law is in terms of ‘classical’ fields experienced by each electron: the sum of the external and internal fields vanishes. The external field is a sum of the electrostatic and Lorentz fields. The internal field is a sum of fields’ representative of Pauli and Coulomb correlations; kinetic effects; electron density; and internal magnetic component. The energy is obtained …
Symmetry And Interface Considerations For Interactions On Mos2, Prescott E. Evans
Symmetry And Interface Considerations For Interactions On Mos2, Prescott E. Evans
Department of Physics and Astronomy: Dissertations, Theses, and Student Research
The critical role of symmetry, in adsorbate-MoS2 interactions, has been demonstrated through a variety of electronic structure, topology, and catalytic studies of MoS2 and MoS2 composites.A combination of density functional theory and experiment exhibiting diiodobenzene isomer dependent adsorption rates highlight frontier orbital symmetry as key to adsorption on MoS2. It is clear that the geometry and symmetry of MoS2 influences the creation and stability of surface defects, that in turn affect catalytic activity and a myriad of other applications. We have shown that surface reactions such the methanol to methoxy reaction can create defects …
Electronic And Optical Properties Of La-Doped Sr3Ir2O7 Epitaxial Thin Films, Maryam Souri, Jsaminka Terzic, J. M. Johnson, John G. Connell, John H. Gruenewald, J. Thompson, Joseph W. Brill, J. Hwang, Gang Cao, Sung S. Ambrose Seo
Electronic And Optical Properties Of La-Doped Sr3Ir2O7 Epitaxial Thin Films, Maryam Souri, Jsaminka Terzic, J. M. Johnson, John G. Connell, John H. Gruenewald, J. Thompson, Joseph W. Brill, J. Hwang, Gang Cao, Sung S. Ambrose Seo
Physics and Astronomy Faculty Publications
We have investigated structural, transport, and optical properties of tensile strained (Sr1−xLax)3Ir2O7 (x = 0, 0.025, 0.05) epitaxial thin films. While high-Tc superconductivity is predicted theoretically in the system, we have observed that all of the samples remain insulating with finite optical gap energies and Mott variable-range hopping characteristics in transport. Cross-sectional scanning transmission electron microscopy indicates that structural defects such as stacking faults appear in this system. The insulating behavior of the La-doped Sr3Ir2O7 thin films is presumably due to disorder-induced …
Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf
Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf
Faculty Publications
Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the …
Electronic Structure And Direct Observation Of Ferrimagnetism In Multiferroic Hexagonal Ybfeo3, Shi Cao, Kishan Sinha, Xin Zhang, Xiaozhe Zhang, Xiao Wang, Yuewei Yin, Alpha T. N’Diaye, Jian Wang, David J. Keavney, Tula R. Paudel, Yaohua Liu, Xuemei Cheng, Evgeny Y. Tsymbal, Peter A. Dowben, Xiaoshan Xu
Electronic Structure And Direct Observation Of Ferrimagnetism In Multiferroic Hexagonal Ybfeo3, Shi Cao, Kishan Sinha, Xin Zhang, Xiaozhe Zhang, Xiao Wang, Yuewei Yin, Alpha T. N’Diaye, Jian Wang, David J. Keavney, Tula R. Paudel, Yaohua Liu, Xuemei Cheng, Evgeny Y. Tsymbal, Peter A. Dowben, Xiaoshan Xu
Evgeny Tsymbal Publications
The magnetic interactions between rare-earth and Fe ions in hexagonal rare-earth ferrites (h-RFeO3), may amplify the weak ferromagnetic moment on Fe, making these materials more appealing as multiferroics. To elucidate the interaction strength between the rare-earth and Fe ions as well as the magnetic moment of the rare-earth ions, element-specific magnetic characterization is needed. Using x-ray magnetic circular dichroism, we have studied the ferrimagnetism in h-YbFeO3 by measuring the magnetization of Fe and Yb separately. The results directly show antialignment of magnetization of Yb and Fe ions in h-YbFeO3 at low temperature, …
Optical Signatures Of Spin-Orbit Exciton In Bandwidth-Controlled Sr2Iro4 Epitaxial Films Via High-Concentration Ca And Ba Doping, Maryam Souri, B. H. Kim, John H. Gruenewald, John G. Connell, J. Thompson, J. Nichols, Jsaminka Terzic, B. I. Min, Gang Cao, Joseph W. Brill, Sung S. Ambrose Seo
Optical Signatures Of Spin-Orbit Exciton In Bandwidth-Controlled Sr2Iro4 Epitaxial Films Via High-Concentration Ca And Ba Doping, Maryam Souri, B. H. Kim, John H. Gruenewald, John G. Connell, J. Thompson, J. Nichols, Jsaminka Terzic, B. I. Min, Gang Cao, Joseph W. Brill, Sung S. Ambrose Seo
Physics and Astronomy Faculty Publications
We have investigated the electronic and optical properties of (Sr1−xCax)2IrO4 (x = 0–0.375) and (Sr1−yBay)2IrO4 (y = 0–0.375) epitaxial thin films, in which the bandwidth is systematically tuned via chemical substitutions of Sr ions by Ca and Ba. Transport measurements indicate that the thin-film series exhibits insulating behavior, similar to the Jeff = 1/2 spin-orbit Mott insulator Sr2IrO4. As the average A-site ionic radius increases from (Sr1−xCax)2IrO4 to (Sr …
On The Structural Origin Of The Single-Ion Magnetic Anisotropy In Lufeo3, Shi Cao, Xiaozhe Zhang, Tula R. Paudel, Kishan Sinha, Xiao Wang, Xuanyuan Jiang, Wenbin Wang, Stuart Brutsche, Jian Wang, Philip J. Ryan, Jong-Woo Kim, Xuemei Cheng, Evgeny Y. Tsymbal, Peter A. Dowben, Xiaoshan Xu
On The Structural Origin Of The Single-Ion Magnetic Anisotropy In Lufeo3, Shi Cao, Xiaozhe Zhang, Tula R. Paudel, Kishan Sinha, Xiao Wang, Xuanyuan Jiang, Wenbin Wang, Stuart Brutsche, Jian Wang, Philip J. Ryan, Jong-Woo Kim, Xuemei Cheng, Evgeny Y. Tsymbal, Peter A. Dowben, Xiaoshan Xu
Evgeny Tsymbal Publications
Electronic structures for the conduction bands of both hexagonal and orthorhombic LuFeO3 thin films have been measured using x-ray absorption spectroscopy at oxygen K (O K) edge. Dramatic differences in both the spectra shape and the linear dichroism are observed. These differences in the spectra can be explained using the differences in crystal field splitting of the metal (Fe and Lu) electronic states and the differences in O 2p-Fe 3d and O 2p-Lu 5d hybridizations. While the oxidation states has not changed, the spectra are sensitive to the changes in the local environments of the Fe3+ and Lu …
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Faculty Publications
The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …