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Spin crossover plays a central role in the structural instability, net magnetic moment modification, metallization, and even in superconductivity in corresponding materials. Most reports on the pressure-induced spin crossover with a large…
The magnetic hyperfine field and electric-field gradient at isolated lanthanide impurities in an Fe host lattice are calculated from first principles, allowing for the first time a qualitative and quantitative understanding of an…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
We show that the HF acid etch commonly used to prepare SrTiO3(001) for heteroepitaxial growth of complex oxides results in a non-negligible level of F doping within the terminal surface layer of TiO2. Using a combination of x-ray…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
The contrasting melting behavior of different surface orientations in metals can be explained in terms of a repulsive or attractive effective interaction between the solid-liquid and the liquid-vapor interface. We show how a crucial part of…
Multivalent particles competing for binding on the same surface can exhibit switch-like behaviour, depending on the concentration of receptors on the surface. When the receptor concentration is low, energy dominates the free energy of…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
The layered structure of the iron based superconductors gives rise to a more or less pronounced two-dimensionality of their electronic structure, most pronounced in LaOFeAs. A consequence are distinct surface states to be expected to…
Fermi-surface topology governs the relationship between magnetism and superconductivity in iron-based materials. Using low-temperature transport, angle-resolved photoemission, and x-ray diffraction we show unambiguous evidence of large…
Tribological phenomena are governed by combined effects of material properties, topology and surface-chemistry. We study the interplay of multiscale surface structures with molecular-scale interactions towards interpreting static frictional…
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag(111), and provides valuable insight into the function of…
First-principles density-functional theory calculations show switching magnetization by 90 degree can be achieved in ultrathin BFO film by applying external electric-field. Up-spin carriers appear to the surface with positive field while…