Quasiband crystal-field method for calculating the electronic structure of localized defects in solids

1982 ◽  
Vol 26 (2) ◽  
pp. 846-895 ◽  
Author(s):  
Ulf Lindefelt ◽  
Alex Zunger
Keyword(s):  
Electronic Structure ◽  
Crystal Field ◽  
Field Method ◽  
Localized Defects

Theory Of 3d Transition Metal Defects In 3C SiC

1996 ◽  
Vol 442 ◽  
Author(s):  
Harald Overhof
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
Crystal Field ◽  
High Spin ◽  
Crystal Field Splitting ◽  
Large Crystal ◽  
Field Splitting ◽  
Vacancy Model ◽  
The Difference

AbstractThe electronic properties of 3d transition metal (TM) defects located on one of the four different tetrahedral positions in 3C SiC are shown to be quite site-dependent. We explain the differences for the 3d TMs on the two substitutional sites within the vacancy model: the difference of the electronic structure between the carbon vacancy VC and the silicon vacancy VSi is responsible for the differences of the 3d TMs. The electronic properties of 3d TMs on the two tetrahedral interstitial sites differ even more: the TMs surrounded tetrahedrally by four Si atoms experience a large crystal field splitting while the tetrahedral C environment does not give rise to a significant crystal field splitting at all. It is only in the latter case that high-spin configurations are predicted.

scholarly journals Crystal-Field Mediated Electronic Transitions of EuS up to 35 GPa

2021 ◽  
Author(s):  
Virginia Monteseguro ◽  
Jose Antonio Barreda-Argüeso ◽  
Javier Ruiz-Fuertes ◽  
Angelika Rosa ◽  
Holger L. Meyerheim ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Crystal Field ◽  
Local Structure ◽  
Electronic Transitions ◽  
Metallic State ◽  
X Ray ◽  
Half Metal ◽  
Consistent Model ◽  
X Ray Absorption ◽  
Pressure Evolution

Abstract An advanced experimental and theoretical model to explain the correlation between the electronic and local structure of Eu2+ in two different environments within a same compound, EuS, is presented. EuX monochalcogenides (X: O, S, Se, Te) exhibit anomalies in all their properties around 14 GPa with a semiconductor to metal transition. Although it is known that these changes are related to the 4f75d0 → 4f65d1 electronic transition, no consistent model of the pressure-induced modifications of the electronic structure currently exists. We show, by optical and x-ray absorption spectroscopy, and by ab initio calculations up to 35 GPa, that the pressure evolution of the crystal field plays a major role in triggering the observed electronic transitions from semiconductor to the half-metal and finally to the metallic state.

Electronic Structure of Octacyanides of Molybdenum IV and V According to the SCCC MO Method. The D2d Case

1972 ◽  
Vol 27 (11) ◽  
pp. 1672-1677 ◽  
Author(s):  
A. Gołębiewski ◽  
R. Nalewajski
Keyword(s):  
Field Theory ◽  
Electronic Structure ◽  
Crystal Field ◽  
Central Atom ◽  
Molecular Orbitals ◽  
Crystal Field Theory ◽  
D Orbitals

Abstract The electronic structure of dodecahedral octacyanides of molybdenum IV and V is described in terms of SCCC molecular orbitals. Five MO's resemble d orbitals of the central atom. The splitting of appropriate levels is almost exactly the same as that following from the crystal field theory for G4/G2 ~ 0.7. According to the theory stable Mo(CN)84- is dodecahedral and stable MO(CN)83- is antiprismatic. In the dodecahedron the A-type ligands are bonded more strongly than the B-type ligands.

Crystal field approach to pentagonal-bipyramidal seven-coordinate complexes. Electronic structure of heptacyanovanadate(III)

1973 ◽  
Vol 12 (10) ◽  
pp. 2342-2345 ◽  
Author(s):  
Robert A. Levenson ◽  
Richard J. G. Dominguez
Keyword(s):  
Electronic Structure ◽  
Crystal Field ◽  
Field Approach

Design principle of half-sandwich type erbium single-ion magnets through crystal field engineering: a combined magnetic and electronic structure study

2019 ◽  
Vol 48 (28) ◽  
pp. 10407-10411 ◽  
Author(s):  
Yin-Shan Meng ◽  
Mu-Wen Yang ◽  
Ling Xu ◽  
Jin Xiong ◽  
Ji-Yun Hu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Crystal Field ◽  
High Performance ◽  
Design Principle ◽  
Structure Study ◽  
Sandwich Type ◽  
Half Sandwich

In this work, we demonstrated the design principle for high-performance erbium-based single-ion magnets (SIMs) by comparing two half-sandwich type erbium complexes.

The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds

2007 ◽  
Vol 400 (1-2) ◽  
pp. 114-118 ◽  
Author(s):  
M. Diviš ◽  
J. Peltierová-Vejpravová ◽  
J. Rusz ◽  
H. Michor ◽  
G. Hilscher ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Crystal Field

Electronic structure and crystal field in REMg and RERh (RE = rare earth) intermetallics

1993 ◽  
Vol 183 (1-2) ◽  
pp. 25-32 ◽  
Author(s):  
M. Diviš ◽  
J. Kuriplach
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Crystal Field ◽  
Rare Earth Intermetallics

Abinitiocalculation of electronic structure, crystal field, and intrinsic magnetic properties ofSm2Fe17,Sm2Fe17N3,Sm2Fe17C3, andSm2Co17

1996 ◽  
Vol 53 (11) ◽  
pp. 7111-7127 ◽  
Author(s):  
Lutz Steinbeck ◽  
Manuel Richter ◽  
Ulrike Nitzsche ◽  
Helmut Eschrig
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Crystal Field

Electronic structure, ground terms and crystal field transitions in cobalt doped cubic perovskite hosts

1984 ◽  
Vol 3 (2) ◽  
pp. 35-38 ◽  
Author(s):  
F. M. Michel-Calendini ◽  
P. Moretti ◽  
H. Chermette
Keyword(s):  
Electronic Structure ◽  
Crystal Field
Sign in / Sign up

Export Citation Format

Share Document