Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS2
2021
A reversible density driven insulator to metal to insulator transition in high-spin MnS_{2} is experimentally observed, leading with a colossal electrical resistance drop of 10^{8} Ω by 12 GPa. Density functional theory simulations reveal the metallization to be unexpectedly driven by previously unoccupied S_{2}^{2-} σ_{3p}^{*} antibonding states crossing the Fermi level. This is a unique variant of the charge transfer insulator to metal transition for negative charge transfer insulators having anions with an unsaturated valence. By 36 GPa the emergence of the low-spin insulating arsenopyrite (P2_{1}/c) is confirmed, and the bulk metallicity is broken with the system returning to an insula…
Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice
2010
Using results of density functional theory (DFT) calculations the first attempt towards the understanding of Y2O3 particles formation in oxide dispersed strengthened (ODS) ferritic–martensitic steels was performed. The present work includes modeling of single defects (O impurity atom, Fe vacancy and Y substitute atom), interaction between substituted Y atoms, Y–Fe vacancy pairs and oxygen impurity atoms in the iron matrix. The calculations have showed the repulsive interaction between the two Y substitute atoms at any separation distances that might mean that the oxygen atoms or O atoms with vacancies are required to form binding between atoms in the yttrium oxide nanoclusters.
Rotating quantum liquids crystallize
2006
Small crystallites form when finite quantal systems are set highly rotating. This crystallization is independent of the statistics of the particles, and occurs for both trapped bosons and fermions. The spin degree of freedom does not change the tendency for localization. In a highly rotating state, the strongly correlated bosonic and fermionic systems approach to that of classical particles.
Competition of Dzyaloshinskii-Moriya and Higher-Order Exchange Interactions in Rh/Fe Atomic Bilayers on Ir(111)
2018
Using spin-polarized scanning tunneling microscopy and density functional theory we demonstrate the occurrence of a novel type of noncollinear spin structure in $\mathrm{Rh}/\mathrm{Fe}$ atomic bilayers on Ir(111). We find that higher-order exchange interactions depend sensitively on the stacking sequence. For fcc-$\mathrm{Rh}/\mathrm{Fe}/\mathrm{Ir}(111)$, frustrated exchange interactions are dominant and lead to the formation of a spin spiral ground state with a period of about 1.5 nm. For hcp-$\mathrm{Rh}/\mathrm{Fe}/\mathrm{Ir}(111)$, higher-order exchange interactions favor an up-up-down-down ($\ensuremath{\uparrow}\ensuremath{\uparrow}\ensuremath{\downarrow}\ensuremath{\downarrow}$) s…
Search for a heavy Higgs boson decaying into a Z boson and another heavy Higgs boson in the ℓℓbb final state in pp collisions at s=13 TeV with the AT…
2018
A search for a heavy neutral Higgs boson, A, decaying into a Z boson and another heavy Higgs boson, H, is performed using a data sample corresponding to an integrated luminosity of 36.1 fb(-1) from ...
The State of a Quantum System as a Subsystem of a Composite System
2020
The notion of state in quantum systems is analized, a non-probabilistic definition of state provided, the Zurek’s concept of envariance is mathematically formulated, and the characterization of a state through its properties is discussed.
Ultracold atomic Bose and Fermi spinor gases in optical lattices
2006
We investigate magnetic properties of Mott-insulating phases of ultracold Bose and Fermi spinor gases in optical lattices. We consider in particular the F=2 Bose gas, and the F=3/2 and F=5/2 Fermi gases. We derive effective spin Hamiltonians for one and two atoms per site and discuss the possibilities of manipulating the magnetic properties of the system using optical Feshbach resonances. We discuss low temperature quantum phases of a 87Rb gas in the F=2 hyperfine state, as well as possible realizations of high spin Fermi gases with either 6Li or 132Cs atoms in the F=3/2 state, and with 173Yb atoms in the F=5/2 state.
A Function Algebra Providing New Mergelyan Type Theorems in Several Complex Variables
2019
For compact sets $K\subset \mathbb C^{d}$, we introduce a subalgebra $A_{D}(K)$ of $A(K)$, which allows us to obtain Mergelyan type theorems for products of planar compact sets as well as for graphs of functions.
Core-melted clusters
1999
The possibility of the existence of a core-melted cluster is investigated. To this end, a pair potential is introduced, with the property that the solid state of the cluster is less dense than the liquid state. With this kind of potential, the cluster exhibits a quite unusual behavior. In addition to the known states, solid, liquid, and surface-melted, it can also be found in a “dense-liquid” phase (a disordered state appearing at low temperatures), a “core-melted” phase, and a “core-surface-melted” phase. In the core-melted phase, the external part of the cluster consists of atoms that are vibrating around regular crystalline sites, while the core atoms have much bigger mobility, sometimes…
Influence of CO in the structural and electrical properties of Pt nanocontacts: comparison with H2 molecule addition.
2009
Density-functional theory is used to determine the atomic structure and the zero-bias conductance of Pt nanocontacts upon CO addition. Three stable atomic configurations of the nanocontacts, in conjunction with a statistical analysis of their electrical response, are enough to explain the main features of the experimental conductance histograms. Remarkably, the role of nonlocal effects when approaching the exchange-correlation potential within density-functional theory turns out to be crucial for CO molecular-based systems. Finally, a comparison with H(2) molecule addition on Pt nanocontacts is presented.