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Full-Text Articles in Physics
Exploring Dft+U Parameter Space With A Bayesian Calibration Assisted By Markov Chain Monte Carlo Sampling, Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, Aldo H. Romero
Exploring Dft+U Parameter Space With A Bayesian Calibration Assisted By Markov Chain Monte Carlo Sampling, Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, Aldo H. Romero
Faculty & Staff Scholarship
The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard correction to treat strongly correlated electronic states. Unfortunately, the values of the Hubbard U and J parameters are initially unknown, and they can vary from one material to another. In this semi-empirical study, we explore the U and J parameter space of a group of iron-based compounds to simultaneously improve the prediction of physical properties (volume, magnetic moment, and bandgap). We used a Bayesian calibration assisted by Markov chain Monte Carlo …
Electrostatic Potential And Valence Modulation In La0.7sr0.3mno3 Thin Films, Robbyn Trappen, A. C. Garcia- Castro, Vu Thanh Tra, Chih-Yeh Huang, Wilfredo Ibarra-Hernandez, James Fitch, Sobhit Singh, Jingling Zhou, Guerau Cabrera, Ying-Hao Chu, James M. Lebeau, Aldo H. Romero, Mikel B. Holcomb
Electrostatic Potential And Valence Modulation In La0.7sr0.3mno3 Thin Films, Robbyn Trappen, A. C. Garcia- Castro, Vu Thanh Tra, Chih-Yeh Huang, Wilfredo Ibarra-Hernandez, James Fitch, Sobhit Singh, Jingling Zhou, Guerau Cabrera, Ying-Hao Chu, James M. Lebeau, Aldo H. Romero, Mikel B. Holcomb
Faculty & Staff Scholarship
The Mn valence in thin film La0.7Sr0.3MnO3 was studied as a function of film thickness in the range of 1–16 unit cells with a combination of non-destructive bulk and surface sensitive X-ray absorption spectroscopy techniques. Using a layer-by-layer valence model, it was found that while the bulk averaged valence hovers around its expected value of 3.3, a significant deviation occurs within several unit cells of the surface and interface. These results were supported by first principles calculations. The surface valence increases to up to Mn3.7+, whereas the interface valence reduces down to Mn2.5+. The change in valence from the expected …
Learning Local, Quenched Disorder In Plasticity And Other Crackling Noise Phenomena, Stefanos Papanikolaou
Learning Local, Quenched Disorder In Plasticity And Other Crackling Noise Phenomena, Stefanos Papanikolaou
Faculty & Staff Scholarship
When far from equilibrium, many-body systems display behavior that strongly depends on the initial conditions. A characteristic such example is the phenomenon of plasticity of crystalline and amorphous materials that strongly depends on the material history. In plasticity modeling, the history is captured by a quenched, local and disordered flow stress distribution. While it is this disorder that causes avalanches that are commonly observed during nanoscale plastic deformation, the functional form and scaling properties have remained elusive. In this paper, a generic formalism is developed for deriving local disorder distributions from field- response (e.g., stress/strain) timeseries in models of crackling …
Insights Into The Magnetic Dead Layer In La0.7sr0.3mno3 Thin Films From Temperature, Magnetic Field And Thickness Dependence Of Their Magnetization, N. Mottaghi, M.S. Seehra, R. Trappen, S. Kumari, Chih-Yeh Huang, S. Yousefi, G.B. Cabrera, A.H. Romero, M.B. Holcomb
Insights Into The Magnetic Dead Layer In La0.7sr0.3mno3 Thin Films From Temperature, Magnetic Field And Thickness Dependence Of Their Magnetization, N. Mottaghi, M.S. Seehra, R. Trappen, S. Kumari, Chih-Yeh Huang, S. Yousefi, G.B. Cabrera, A.H. Romero, M.B. Holcomb
Faculty & Staff Scholarship
Experimental investigations of the magnetic dead layer in 7.6 nm thick film of La0.7Sr0.3MnO3 (LSMO) are reported. The dc magnetization (M) measurements for a sample cooled to T = 5 K in applied field H = 0 reveal the presence of negative remanent magnetization (NRM) in the M vs. H (magnetic field) measurements as well as in the M vs. T measurements in H = 50 Oe and 100 Oe. The M vs. T data in ZFC (zero-field-cooled) and FC (field-cooled) protocols are used to determine the blocking temperature TB in different H. Isothermal hysteresis loops at differ- ent T …