scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

scholarly journals Interface excitons inKrmNeNclusters: The role of electron affinity in the formation of electronic structure

2004 ◽  
Vol 69 (12) ◽  
Author(s):  
A. Kanaev ◽  
L. Museur ◽  
F. Edery ◽  
T. Laarmann ◽  
T. Möller
Keyword(s):  
Electronic Structure ◽  
Electron Affinity

The localized electron: magnetic properties

2018 ◽  
Author(s):  
Jean-Pierre Launay ◽  
Michel Verdaguer
Keyword(s):  
Single Molecule ◽  
Model Systems ◽  
Ferromagnetic Coupling ◽  
Single Chain ◽  
Single Molecule Magnets ◽  
Magnetic Systems ◽  
Orbital Interactions ◽  
Prussian Blue Analogues ◽  
Mononuclear Complexes

After preliminaries about electron properties, and definitions in magnetism, one treats the magnetism of mononuclear complexes, in particular spin cross-over, showing the role of cooperativity and the sensitivity to external perturbations. Orbital interactions and exchange interaction are explained in binuclear model systems, using orbital overlap and orthogonality concepts to explain antiferromagnetic or ferromagnetic coupling. The phenomenologically useful Spin Hamiltonian is defined. The concepts are then applied to extended molecular magnetic systems, leading to molecular magnetic materials of various dimensionalities exhibiting bulk ferro- or ferrimagnetism. An illustration is provided by Prussian Blue analogues. Magnetic anisotropy is introduced. It is shown that in some cases, a slow relaxation of magnetization arises and gives rise to appealing single-ion magnets, single-molecule magnets or single-chain magnets, a route to store information at the molecular level.

Electronic structure of a realistic STM tip: the role of different apex atoms

1998 ◽  
Vol 78 (5-6) ◽  
pp. 519-525
Author(s):  
W. A. Hofer, J. Redinger
Keyword(s):  
Electronic Structure

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

Fundamental Studies of Plutonium Aging

MRS Bulletin ◽  
2001 ◽  
Vol 26 (9) ◽  
pp. 679-683 ◽  
Author(s):  
Brian D. Wirth ◽  
Adam J. Schwartz ◽  
Michael J. Fluss ◽  
Maria J. Caturla ◽  
Mark A. Wall ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Ambient Pressure ◽  
Radioactive Decay ◽  
Bound State ◽  
Environmental Safety ◽  
Structure Theory ◽  
Cubic Phase ◽  
High Symmetry ◽  
Safety And Health

Plutonium metallurgy lies at the heart of science-based stockpile stewardship. One aspect is concerned with developing predictive capabilities to describe the properties of stockpile materials, including an assessment of microstructural changes with age. Yet, the complex behavior of plutonium, which results from the competition of its 5f electrons between a localized (atomic-like or bound) state and an itinerant (delocalized bonding) state, has been challenging materials scientists and physicists for the better part of five decades. Although far from quantitatively absolute, electronic-structure theory provides a description of plutonium that helps explain the unusual properties of plutonium, as recently reviewed by Hecker. (See also the article by Hecker in this issue.) The electronic structure of plutonium includes five 5f electrons with a very narrow energy width of the 5f conduction band, which results in a delicate balance between itinerant electrons (in the conduction band) or localized electrons and multiple lowenergy electronic configurations with nearly equivalent energies. These complex electronic characteristics give rise to unique macroscopic properties of plutonium that include six allotropes (at ambient pressure) with very close free energies but large (∼25%) density differences, a lowsymmetry monoclinic ground state rather than a high-symmetry close-packed cubic phase, compression upon melting (like water), low melting temperature, anomalous temperature-dependence of electrical resistance, and radioactive decay. Additionally, plutonium readily oxidizes and is toxic; therefore, the handling and fundamental research of this element is very challenging due to environmental, safety, and health concerns.

SPACE-CHARGE SPECTROSCOPY OF ELECTRONIC STATES IN Ge/Si QUANTUM DOTS WITH TYPE-II BAND ALIGNMENT

2007 ◽  
Vol 06 (05) ◽  
pp. 353-356
Author(s):  
A. I. YAKIMOV ◽  
A. V. DVURECHENSKII ◽  
A. I. NIKIFOROV ◽  
A. A. BLOSHKIN
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Binding Energy ◽  
Space Charge ◽  
Tensile Strain ◽  
Electronic States ◽  
Band Alignment ◽  
Type Ii ◽  
Electron Confinement ◽  
Si Quantum Dots

Space-charge spectroscopy was employed to study electronic structure in a stack of four layers of Ge quantum dots coherently embedded in an n-type Si (001) matrix. Evidence for an electron confinement in the vicinity of Ge dots was found. From the frequency-dependent measurements the electron binding energy was determined to be ~50 meV, which is consistent with the results of numerical analysis. The data are explained by a modification of the conduction band alignment induced by inhomogeneous tensile strain in Si around the buried Ge dots.

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials

2003 ◽  
Vol 67 (23) ◽  
Author(s):  
Christine J. Wu ◽  
Lin H. Yang ◽  
Laurence E. Fried ◽  
Jason Quenneville ◽  
Todd J. Martinez
Keyword(s):  
Electronic Structure ◽  
Uniaxial Compression ◽  
Energetic Materials
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