Electronic and Magnetic Properties of Interstitial 3d Impurities in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
H. Katayama-Yoshida ◽  
Alex Zunger
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Self Consistent ◽  
G Value ◽  
First Time ◽  
Chemical Trends ◽  
3D Impurities ◽  
Spin Ground State

AbstractSelf-consistent spin-unrestricted all-electron Green's function calculations are reported for the first time for a series of interstitial 3d impurities in silicon. The calculations, performed within the selfinteraction- corrected local-spin-density fromalism show: (i) not all 3d impurities follow Hund's rule: Tio, Ti−, Vo, V+ and Co2+ have a low-spin ground state, (ii) the angular momentum part gL of g-value is quenched due to p-d hybridization effects, (iii) covalency explains also the chemical trends in the central hyperfine coupling constants, (iii) chemical trends in donor andacceptor transitions are reproduced and are consistent with a high-spin to lowspin transition at the low-Z end and high-Z end of the 3d series, (iv) A number of predictions are offered.

A [3Fe–3S]3+ cluster with exclusively μ-sulfide donors

2016 ◽  
Vol 52 (6) ◽  
pp. 1174-1177 ◽  
Author(s):  
Yousoon Lee ◽  
Ie-Rang Jeon ◽  
Khalil A. Abboud ◽  
Ricardo García-Serres ◽  
Jason Shearer ◽  
...  
Keyword(s):  
Mössbauer Spectroscopy ◽  
Ground State ◽  
Hyperfine Coupling ◽  
Mossbauer Spectroscopy ◽  
Variable Temperature ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Mößbauer Spectroscopy ◽  
Pyramidal Geometry ◽  
Anisotropic Hyperfine

A [3Fe–3(μ-S)]3+ cluster is reported in which each ferric center has a distorted trigonal pyramidal geometry, with an S = 1/2 ground state for the cluster and unusually anisotropic hyperfine coupling constants as determined by variable temperature magnetometry and Mössbauer spectroscopy.

Phonon scattering by 3d impurities in III-V semiconductors: evidence of a low-spin ground state for V2+in GaAs?

1989 ◽  
Vol 1 (7) ◽  
pp. 1191-1203 ◽  
Author(s):  
N Butler ◽  
L J Challis ◽  
M Sahraoui-Tahar ◽  
B Salce ◽  
W Ulrici
Keyword(s):  
Ground State ◽  
Phonon Scattering ◽  
3D Impurities ◽  
Spin Ground State

Mikrowellenspektrum, Struktur und l-Typ-Dublett-Aufspaltung der HCNO (Knallsäure)

1967 ◽  
Vol 22 (11) ◽  
pp. 1724-1737 ◽  
Author(s):  
Manfred Winnewisser ◽  
Hans Karl Bodenseh
Keyword(s):  
Ground State ◽  
Stark Effect ◽  
Coupling Constants ◽  
Vibrational Modes ◽  
Quadrupole Coupling ◽  
Bending Modes ◽  
First Time ◽  
O 11 ◽  
O 10 ◽  
Marked Dependence

The microwave spectra of unstable, gaseous fulminic acid H12C14N16O and five of its isotopically substituted species have been studied in the frequency range from 10 to 46 GHz. The spectrum of molecules in the ground vibrational state established the linearity of the chain HCNO. The following rotational constants B0 for the ground state were obtained:B0 (H12C14N16O) = 11 469.04 MHz, B0 (H12C14N17O) = 11 151.69 MHz,B0 (D12C14N16O) = 10 292.51 MHz, B0 (H12C14N18O) = 10 865.34 MHz,B0 (H13C14N16O) = 11 091.57 MHz, B0 (D13C14N16O) = 10 011.18 MHz.From these a combined r8- and r0-structure has been evaluated: r(C—H) = (1.027±0.001) A, r(C—N) = (1.161 ± 0.015) A, r(N—O) = (1.207±0.015) A.The rather large uncertainties in the C—N- and N—O-distances are due to the proximity of the N-atom to the center of gravity.It appears to be the first time that, in the same molecule, two different ι-type doublets (Δl=0, AJ= + 1) and their corresponding series of /-type doubling transitions (Al =2, ΔJ = 0), arising from the two degenerate bending modes (υ4=1 and v5=1), have been observed.The analysis of the two ι-type doubling series revealed a marked dependence of the /-type doubling constants q4 and q5 on higher powers of the angular momentum J. This J-dependence was found to be substantially different for the two vibrational modes.The doubling constants given in MHz areq4=23.6722 - (0.6139·10-3) J(J+1) + (0.1417·10-6) [J(J+1)]2-(0199·10-10) [J(J+1)]3,q5=34.6391 - (0.1623·10-3) J(J+1) + (1.00·10-9) [J(J+1)]2.The molecular dipole moment was determined from Stark-effect measurements on the J=0 → 1 transition in the ground state and found to be (3.06 ± 0.15) Debye. The nuclear quadrupole coupling constants for the 14N- and 170-nuclei can be given ase q Q (17O) = — (12.31 ± 0.12) MHz and | e q Q (14N) | ≦ 0.3 MHz.

Calculation of hyperfine coupling constants of the CN and CP ground state radicals

1993 ◽  
Vol 98 (9) ◽  
pp. 7012-7019 ◽  
Author(s):  
Berta Fernández ◽  
Poul Jo/rgensen ◽  
Jack Simons
Keyword(s):  
Ground State ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

Rotational Spectra of 14N17O and 15N18O

1994 ◽  
Vol 49 (12) ◽  
pp. 1111-1118 ◽  
Author(s):  
Axel H. Saleck ◽  
Martin Liedtke ◽  
Alexandra Dolgner ◽  
Gisbert Winnewisser
Keyword(s):  
Hyperfine Coupling ◽  
Rotational Constant ◽  
Spin Rotation ◽  
Coupling Constants ◽  
Wave Spectra ◽  
Rotational Spectra ◽  
Yield Parameters ◽  
Oppenheimer Approximation ◽  
Data Yield ◽  
First Time

Abstract The mm-wave spectra of 15N18 O and 14N 17 O in both X2 Π1/2 and X2 Π3/2 states have been measured and assigned for the first time. Improved rotational and, for the first time, 17O hyperfine coupling constants have been derived from the analysis. The 14N17 O data yield parameters of the unpaired electron spatial distribution near both nuclei. Furthermore, the deviation from the Born-Oppenheimer approximation is confirmed on the basis of the rotational constants of five isotopomers. Finally, when comparing the nuclear spin-rotation constants to the ones of other molecules containing 14N or 17O nuclei, a roughly linear proportionality with the rotational constant B is found.

The lengthening of the HF bond on formation of heterodimers B • • • HF: determination and dependence on the strength of the hydrogen bond

1986 ◽  
Vol 404 (1826) ◽  
pp. 89-99 ◽  
Keyword(s):  
Hydrogen Bond ◽  
Nuclear Spin ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Rotational Spectra ◽  
Bond Stretching ◽  
Monotonically Increasing Function ◽  
First Time ◽  
Increasing Function

We report a procedure that for the first time allows the quantitative determination of the lengthening δr of the HF bond on formation of an isolated hydrogen-bonded dimer B···HF. We show how δr can be obtained from the ground-state hyperfine coupling constants X (D nuclear quadrupole) and D HF (H, F nuclear spin to nuclear spin), which are available from the rotational spectra of the molecules B···H(D)F. We establish the values of δr for the series of heterodimers B···HF where B = Ar, Kr, Xe, N 2 , CO, H 2 S, HCN, CH 3 CN and H 2 O. The values of δr are zero for the first three members of this series and then 0.001, 0.007, 0.010, 0.014, 0.016 and 0.015 Å, respectively (1 Å = 10 -1 nm = 10 -10 m). It is found that δr is a monotonically increasing function of the hydrogen-bond stretching force constant k σ , which is taken as a convenient measure of the hydrogen bond strength.

Synthesis, Redox, and Magnetic Properties of a Neutral, Mixed-Valent Heptanuclear Manganese Wheel withS= 27/2 High-Spin Ground State†,‡

2007 ◽  
Vol 46 (5) ◽  
pp. 1586-1592 ◽  
Author(s):  
Rolf W. Saalfrank ◽  
Andreas Scheurer ◽  
Raju Prakash ◽  
Frank W. Heinemann ◽  
Takayuki Nakajima ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
High Spin ◽  
Ground State ◽  
Spin Ground State
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