Search results for "ELECTRONIC STRUCTURE"
showing 10 items of 722 documents
Fragmentations and reactions of some isotopically labelled dimethyl methyl phosphono and trimethyl phosphoro thiolates and thionates studied by elect…
2005
In this paper, studies on electrospray ionisation ion trap mass spectrometry of organophosphates are extended to a series of dimethyl methylphosphono and trimethyl phosphoro thionates and thiolates and some deuterated isotopomers. Of particular, interest is the comparison of the collision-induced fragmentation of ions from these compounds with those of the non-sulphur containing analogues reported previously. The thiono and thiolo isomeric structures of the sulphur containing ions analogous to I and II (see below) have very similar energies and undergo a ready interconversion. In the case of the phosphono compounds, the electronic structure calculations show that the methyl migration implic…
Band Gap and Electronic Structure of an Epitaxial, SemiconductingCr0.80Al0.20Thin Film
2010
This work was supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the Nanotechnology Network Project, MEXT, Japan. C. Papp and B. Balke thank the Humboldt foundation for support. Calculations were done at the Cornell Nanoscale Facility, part of the National Nanotechnology Infrastructure Network (NNIN) funded by NSF. HXPS experiments were approved at the NIMS Beamline Station (Proposal No. 2009A4906)
Towards an accurate molecular orbital theory for excited states : Ethene, butadiene, and hexatriene
1993
A newly proposed quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to the molecules ethene, trans‐1,3‐butadiene, and trans‐trans‐1,3,5‐hexatriene. The method has the aim of being accurate to better than 0.5 eV for excitation energies and is expected to provide structural and physical data for the excited states with good reliability. The approach is based on the complete active space (CAS) SCF method, which gives a proper description of the major features in the electronic structure of the excited state, independent of its complexity, accounts for all near degeneracy effects, and includes full orbital relaxation. Remaining dynamic ele…
A theoretical study of the addition of CH3MgCl to chiral α-alkoxy carbonyl compounds
1998
Abstract A theoretical characterisation of the addition of CH 3 MgCl to the carbonyl group of 2-hydroxypropanal and 3,4-di- O -methyl-1- O -trimethylsilyl- l -erythrulose has been carried out. The PM3 semiempirical procedure and the ab initio method at HF level of theory with the 3–21G and 6–31G ∗ basis sets have been applied to identify the stationary points on the potential energy surface. The correlation effects have been included by using the MP2/6–31G ∗ method, as well as by means of MP3/6–31G ∗ // MP2/6–31G ∗ and MP4/6–31G ∗ //MP2/6–31G ∗ single point calculations. The geometry, harmonic vibrational frequencies, transition vector and electronic structure of the transition structures h…
Magnetic and electronic properties of double perovskites and estimation of their Curie temperatures byab initiocalculations
2008
First principles electronic structure calculations have been carried out on ordered double perovskites Sr_2B'B"O_6 (for B' = Cr or Fe and B" 4d and 5d transition metal elements) with increasing number of valence electrons at the B-sites, and on Ba_2MnReO_6 as well as Ba_2FeMoO_6. The Curie temperatures are estimated ab initio from the electronic structures obtained with the local spin-density functional approximation, full-potential generalized gradient approximation and/or the LDA+U method (U - Hubbard parameter). Frozen spin-spirals are used to model the excited states needed to evaluate the spherical approximation for the Curie temperatures. In cases, where the induced moments on the oxy…
Point Group Symmetry Analysis of the Electronic Structure of Bare and Protected Metal Nanocrystals
2018
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry analysis. The delocalized electron states around the HOMO-LUMO energy gap, originating from the metal s-electrons in the cluster core, show symmetry characteristics according to the point group that describes best the atomic arrangement of the core. This indicates strong effects of the lattice structure and overall shape of the metal core to the electronic structure, which cannot be captured by the conventional analysis based on identification of spherical a…
A minimal tight-binding model for the quasi-one-dimensional superconductor K2Cr3As3
2019
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the density-functional theory (DFT) calculation, we use the outcome of a Lowdin procedure to refine a Wannier projection and fully exploit the predominant weight at the Fermi level of the states having the same symmetry of the crystal structure. Such states are described in terms of five atomic-like d orbitals: four planar orbitals, two dxy and two dx2-y2, and a single out-of-plane one, dz2 . We show that this minimal model reproduces with great accuracy the DFT band struc…
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra
2020
The local geometry, electronic structure, and vibrational features of three vicinal double interstitial defects in diamond, ICIC, ICIN, and ININ, are investigated and compared with those of three "simple" ⟨100⟩ interstitial defects, ICC, ICN, and INN, previously reported by Salustro et al. [Phys. Chem. Chem. Phys. 20, 16615 (2018)], using a similar quantum mechanical approach based on the B3LYP functional constructed from Gaussian-type basis sets, within a supercell scheme, as implemented in the CRYSTAL code. For the first time, the Fermi contact term and hyperfine coupling tensor B of the four open shell structures, ICIC, ICIN, ICC, and ICN, are evaluated and compared with the available ex…
The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
2021
The authors would like to thank R. Dittmann for useful discussions, T. Kocourek, O. Pacherova, S. Cichon, V. Vetokhina, and P. Babor for their contributions to sample preparation and characterization. The authors (M.T., A.D.) acknowledge support from the Czech Science Foundation (Grant No. 19-09671S), the European Structural and Investment Funds and the Ministry of Education, Youth and Sports of the Czech Republic through Programme “Research, Development and Education” (Project No. SOLID21 CZ.02.1.01/0.0/0.0/16-019/0000760). This study was partly supported by FLAG-ERA JTC project To2Dox (L.R. and E.K.). Calculations have been performed on the LASC Cluster in the Institute of Solid State Phy…
Floquet analysis of excitations in materials
2019
Abstract Controlled excitation of materials can transiently induce changed or novel properties with many fundamental and technological implications. Especially, the concept of Floquet engineering and the manipulation of the electronic structure via dressing with external lasers have attracted some recent interest. Here we review the progress made in defining Floquet material properties and give a special focus on their signatures in experimental observables as well as considering recent experiments realizing Floquet phases in solid state materials. We discuss how a wide range of experiments with non-equilibrium electronic structure can be viewed by employing Floquet theory as an analysis to…