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2017, Bulletin of the American Physical Society
Scientific Reports
Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interfaceOxygen defects are essential building blocks for designing functional oxides with remarkable properties, ranging from electrical and ionic conductivity to magnetism and ferroelectricity. Oxygen defects, despite being spatially localized, can profoundly alter global properties such as the crystal symmetry and electronic structure, thereby enabling emergent phenomena. In this work, we achieved tunable metal–insulator transitions (MIT) in oxide heterostructures by inducing interfacial oxygen vacancy migration. We chose the non-stoichiometric VO2-δ as a model system due to its near room temperature MIT temperature. We found that depositing a TiO2 capping layer on an epitaxial VO2 thin film can effectively reduce the resistance of the insulating phase in VO2, yielding a significantly reduced ROFF/RON ratio. We systematically studied the TiO2/VO2 heterostructures by structural and transport measurements, X-ray photoelectron spectroscopy, and ab initio calculations and found that oxygen va...
Physical Review Materials
Electronic properties of doped and defective NiO: A quantum Monte Carlo studyJournal of physics. Condensed matter : an Institute of Physics journal
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids2018 •
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The p...
Phys. Chem. Chem. Phys.
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7Magnéli phase2016 •
Spin density surfaces in the low temperature phase of Ti4O7: the ferromagnetic state (left panel), and the lowest-energy antiferromagnetic state (right panel). The figures were generated using self-interaction corrected density functional theory.
Physical Review Materials
Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methodsThe Journal of Chemical Physics
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamondThe Journal of Chemical Physics
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3The Journal of Chemical Physics
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo2015 •
Physical Review Research
Origin of metal-insulator transitions in correlated perovskite metalsRosa-Luxemburg-Stiftung
"Es ist an der Zeit dieses System zu ändern": Interview mit Bernie Sanders ["It Is Time to Change the Model". Interview with Bernie Sanders]2023 •
2022 •
Journal of Multilingual and Multicultural Development
Multilingualism in Teressa Island: performance and practice2023 •
2024 •
2018 31st Symposium on Integrated Circuits and Systems Design (SBCCI)
Exploring Asynchronous End-to-End Communication Through a Synchronous NoC2018 •
Diid. Disegno industriale industrial design
Life-Centered Concurrent Packaging Design: Integrating Packaging, Product, Logistics Process and Supply Chain2023 •
Salud Publica De Mexico
Epidemia de intoxicación por plomo: su atención desde las normas oficiales mexicanas para proteger la salud de la población2023 •
Quarterly Journal of Experimental Psychology
Short article: Impaired context maintenance in mild to moderately depressed students2009 •
REICE. Revista Iberoamericana Sobre Calidad, Eficacia Y Cambio En Educación
Trayectorias Docentes Erráticas: Entre la Crítica y la Complicidad con la Experiencia Performativa2024 •