Cold interactions between an Yb ion and a Li atom
... coupled cluster method restricted to single, double, and noniterative triple excitations [RCCSD(T)] [31]. Calculations of all other excited states employ the linear-response theory (equation of motion) within the coupled cluster singles, doubles, and linear triples framework (LRCC3) [32,33]. The bas ...
... coupled cluster method restricted to single, double, and noniterative triple excitations [RCCSD(T)] [31]. Calculations of all other excited states employ the linear-response theory (equation of motion) within the coupled cluster singles, doubles, and linear triples framework (LRCC3) [32,33]. The bas ...
[112] Oriented Terfenol-D Composites - J
... the purposes of this paper, particle alignment will refer to the formation of the particles into chain like structures, and particle orientation will refer to the crystallographic orientation of the particle within the composite. In this study we focus on a 30% particle volume fraction non-oriented ...
... the purposes of this paper, particle alignment will refer to the formation of the particles into chain like structures, and particle orientation will refer to the crystallographic orientation of the particle within the composite. In this study we focus on a 30% particle volume fraction non-oriented ...
Data mining and accelerated electronic structure theory as a tool in
... steps of the simulations of this work have been made by artificial intelligence and high performance computation. The algorithm which executes first principles calculations, with general rules for the computational details as described in Supplementary Information 1, have been applied to some 22,000 ...
... steps of the simulations of this work have been made by artificial intelligence and high performance computation. The algorithm which executes first principles calculations, with general rules for the computational details as described in Supplementary Information 1, have been applied to some 22,000 ...
TCNQ-based Supramolecular Architectures at Metal Surfaces
... molecular magnets are envisioned as potential alternatives to conventional metal-based magnets for apparent advantages, including simple fabrication (low-temperature chemical routes), tunability of magnetic properties through synthesis and possibility to create surface-supported thin lms or monolay ...
... molecular magnets are envisioned as potential alternatives to conventional metal-based magnets for apparent advantages, including simple fabrication (low-temperature chemical routes), tunability of magnetic properties through synthesis and possibility to create surface-supported thin lms or monolay ...
11 - HCC Learning Web
... insulator. Because of the electrical attraction between the charged balloon and the neutral wall, the balloon sticks to the wall. Imagine now that we have two infinitely large, flat sheets of insulating material. One is charged, and the other is neutral. If these sheets are brought into contact, doe ...
... insulator. Because of the electrical attraction between the charged balloon and the neutral wall, the balloon sticks to the wall. Imagine now that we have two infinitely large, flat sheets of insulating material. One is charged, and the other is neutral. If these sheets are brought into contact, doe ...
Fermi surface topology and de Hass-van Alphen orbits in PuIn $ _
... The LAPW sphere radii R used for Pu, In, Sn atoms are 2.5 Bohr. The interstitial plane wavenumber cut-off kmax R = 8.0 is chosen for the basis set. The semi-core states (Pu 6s6p, In 4p) are included with the valence electrons using local orbitals. The core states are treated at the fully relativisti ...
... The LAPW sphere radii R used for Pu, In, Sn atoms are 2.5 Bohr. The interstitial plane wavenumber cut-off kmax R = 8.0 is chosen for the basis set. The semi-core states (Pu 6s6p, In 4p) are included with the valence electrons using local orbitals. The core states are treated at the fully relativisti ...
The birth of topological insulators
... Figure 3 shows the measured surface state of Bi2Se3 and a theoretical idealization of its state, including the electron spin. The surface state of the next-generation topological insulators is closely related to the Dirac electronic structure of graphene, which has a linear energy–momentum relations ...
... Figure 3 shows the measured surface state of Bi2Se3 and a theoretical idealization of its state, including the electron spin. The surface state of the next-generation topological insulators is closely related to the Dirac electronic structure of graphene, which has a linear energy–momentum relations ...
Photodissociation of HBr. 1. Electronic Structure, Photodissociation
... The theoretical calculation of the photodissociation process involves two important parts: the determination of the underlying electronic structure, that is, potential energy curves (PECs), dipole moments, and nonadiabatic couplings, and the dynamical calculations from which the photodissociation cr ...
... The theoretical calculation of the photodissociation process involves two important parts: the determination of the underlying electronic structure, that is, potential energy curves (PECs), dipole moments, and nonadiabatic couplings, and the dynamical calculations from which the photodissociation cr ...
Multiferroics
Multiferroics have been formally defined as materials that exhibit more than one primary ferroic order parameter simultaneously (i.e. in a single phase), and many researchers in the field consider materials to be multiferroics only if they exhibit coupling between primary order parameters. However, the definition of multiferroics can be expanded to include non-primary order parameters, such as antiferromagnetism or ferrimagnetism.The four basic primary ferroic order parameters areferromagnetismferroelectricityferroelasticityferrotoroidicityThe last is a topic of some debate, as there was no evidence for switching ferrotoroidicity until recently.Many multiferroics are transition metal oxides with perovskite crystal structure, and include rare-earth manganites and -ferrites (e.g. TbMnO3, HoMn2O5, LuFe2O4 and recently, ""PZTFT"",). Other examples are the bismuth compounds BiFeO3 and BiMnO3, non-perovskite oxide LiCu2O2, and non-oxides such as BaNiF4 and spinel chalcogenides, e.g. ZnCr2Se4. These alloys show rich phase diagrams combining different ferroic orders in separate phases.Apart from single phase multiferroics, composites and heterostructures exhibiting more than one ferroic order parameter are studied extensively. Some examples include magnetic thin films on piezoelectric PMN-PT substrates and Metglass/PVDF/Metglass trilayer structures.Besides scientific interest in their physical properties, multiferroics have potential for applications as actuators, switches, magnetic field sensors or new types of electronic memory devices.