Thermoinduced magnetization and uncompensated spins in antiferromagnetic nanoparticles

Madsen, Daniel Esmarch; Mørup, Steen

doi:10.1103/physrevb.74.014405

Cited by 41 publications

(62 citation statements)

References 18 publications

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“…Nevertheless, the results shown in Fig.5(b) indicate that the α-dependent harmonic generation from the partially-aligned N 2 is strongly dominated with the HOMO of a single molecule. This result for N 2 reconciles with the previous theoretical 11,12) and experimental results. 6) For O 2 , η was estimated to be η = 0.48 at Δt = 5.70 ps for the S 1 peak and η = 0.23 at Δt = 5.91 ps for the S 2 minimum.…”

Section: O 2 Moleculessupporting

confidence: 82%

“…Theoretical studies have shown so far that the angle-dependent HHG from a single molecule is dominated by the HOMO. [11][12][13][14] The electron density distribution of the π g orbital of O 2 are quite different from that of the σ g of N 2 , and then the theory predicts that the angle-dependent HHG almost follows the electron distribution of the HOMO. However, the α-dependent harmonic signals observed for aligned O 2 molecules are very similar to those for N 2 , as seen in Figs.2 and 4.…”

Section: O 2 Moleculesmentioning

confidence: 99%

“…(5) to confirm that the harmonic yield is maximized (minimized) with the field parallel (perpendicular) to the molecular axis, as discussed in the previous works. [4][5][6][7]11,12) Figure 3 shows the time-dependent 19th harmonic signal observed for O 2 at α = 0˚ and the signal calculated by the leading term q 1 <<cos 2 θsin 2 θ > 2 >(Δt) in Eq. (4) under the same condition as in the experiment.…”

Section: N 2 Moleculementioning

confidence: 99%

“…It has been observed so far that the HHG from aligned molecules depends on the angle between the molecular axis and the laser field direction 5,6,8,9,[10][11][12][13] . This indicates that the nonlinear optical response of a molecule is strongly affected by the angular distribution of the highest occupied molecular orbital (HOMO) and/or the electron distribution in a molecule.…”

Section: Introductionmentioning

confidence: 99%

“…4,5) This demonstrated that one can control the HHG process with aligned molecules and also examine the molecular structure by observing the nonlinear optical response of aligned molecules. Then much attention was focused on the HHG in the experimental studies [6][7][8][9][10] as well as the theoretical [11][12][13][14][15][16] in a variety of fields of molecular science.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Angular Dependence of High-order Harmonic Generation from Nonadiabatically Aligned Molecules

Yoshii

Miyaji

Miyazaki

2008

The Review of Laser Engineering

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We measured the dependence of high-order harmonic generation (HHG) on the angle α between polarization directions of high-intensity femtosecond laser pulses in the pump and probe experiment. The experimental results of N 2 and O 2 are compared with the calculated ones using the theory developed recently to illustrate the characteristic properties of HHG from aligned N 2 and O 2 , and then the excellent agreement is obtained. It is also shown that the observed α-dependent harmonic signal is strongly influenced by the degree of alignment of molecules and is not identical to the harmonic distribution calculated as a function of the angle between the field direction and the molecular axis.

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Section: O 2 Moleculessupporting

confidence: 82%

Section: O 2 Moleculesmentioning

confidence: 99%

Section: N 2 Moleculementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Angular Dependence of High-order Harmonic Generation from Nonadiabatically Aligned Molecules

Yoshii

Miyaji

Miyazaki

2008

The Review of Laser Engineering

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Robust Ferromagnetism of Chromium Nanoparticles Formed in Superfluid Helium

et al. 2016

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Chromium nanoparticles are formed using superfluid helium droplets as the nanoreactors, which are strongly ferromagnetic. The transition from antiferromagentism to ferromagnetism is attributed to atomic‐scale disorder in chromium nanoparticles, leading to abundant unbalanced surface spins. Theoretical modeling confirms a frustrated aggregation process in superfluid helium due to the antiferromagnetic nature of chromium.

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A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

Lehtola

2019

Int J of Quantum Chemistry

102

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The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly used approach for all-electron electronic structure calculations in general-the linear combination of atomic orbitals (LCAO) method-is discussed in combination with Gaussian, Slater a.k.a. exponential, and numerical radial functions. Even though LCAO calculations have major benefits, their shortcomings motivate the need for fully numerical approaches based on, for example, finite differences, finite elements, or the discrete variable representation, which are also briefly introduced. Applications of fully numerical approaches for general molecules are briefly reviewed, and their challenges are discussed. It is pointed out that the high level of symmetry present in atoms and diatomic molecules can be exploited to fashion more efficient fully numerical approaches for these special cases, after which it is possible to routinely perform allelectron Hartree-Fock and density functional calculations directly at the basis set limit on such systems. Applications of fully numerical approaches to calculations on atoms as well as diatomic molecules are reviewed. Finally, a summary and outlook is given.atomic calculations, density functional theory, diatomic calculations, fully numerical electronic structure theory, Hartree-Fock | INTRODUCTIONThanks to decades of development in approximate density functionals and numerical algorithms, density functional theory [1,2] (DFT) is now one of the cornerstones of computational chemistry and solid-state physics. [3][4][5] Since atoms are the basic building block of molecules, a number of popular density functionals [6][7][8][9][10] have been parametrized using ab initio data on noble gas atoms; these functionals have been used in turn as the starting point for the development of other functionals. A comparison of the results of density-functional calculations to accurate ab initio data on atoms has, however, recently sparked controversy on the accuracy of a number of recently published, commonly used density functionals. [11][12][13][14][15][16][17][18][19][20][21] This underlines that there is still room for improvement in DFT even for the relatively simple case of atomic studies.The development and characterization of new density functionals require the ability to perform accurate atomic calculations. Because atoms are the simplest chemical systems, atomic calculations may seem simple; however, they are in fact sometimes surprisingly challenging. For instance, a long-standing discrepancy between the theoretical and experimental electron affinity and ionization potential of gold has been resolved only very recently with high-level ab initio calculations. [22] Atomic calculations can also be used to formulate efficient starting guesses for molecular electronic structure calculations via either the atomic density [23,24] or the atomic potential as discussed in Ref. [25].

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Thermoinduced magnetization and uncompensated spins in antiferromagnetic nanoparticles

Cited by 41 publications

References 18 publications

Angular Dependence of High-order Harmonic Generation from Nonadiabatically Aligned Molecules

Angular Dependence of High-order Harmonic Generation from Nonadiabatically Aligned Molecules

Robust Ferromagnetism of Chromium Nanoparticles Formed in Superfluid Helium

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

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