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electronic structure and magnetic exchange interactions in

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Electronic structure and magnetic exchange interactions in ...Aug 20, 2020 · Electronic structure and magnetic exchange interactions in Zn diluted CuFe 2 O 4 magneto-ceramics Journal of Applied Physics 128, 073908 (2020 ... (∼ 25 k B for x = 0) is the dominant exchange interaction in comparison to J B B and J A A; however, J A B decreases significantly with increasing the composition ...

[PDF] Improved electronic structure and magnetic exchange electronic structure and magnetic exchange interactions in

We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT + U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT + U is calculated via the electronic structure and magnetic exchange interactions in[PDF] Improved electronic structure and magnetic exchange electronic structure and magnetic exchange interactions inWe discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT + U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT + U is calculated via the electronic structure and magnetic exchange interactions inTheoretical modeling of the electronic structure and electronic structure and magnetic exchange interactions intion processing (QIP) [9, 10]. The electronic structure of magnetic organic materials is also of fundamental inter-est and underlies both their magnetic and optical proper-ties. The exchange interactions between molecular units largely determine the Neel temperature (TN) or Curie temperature (TC) for the transition from paramagnetic

Theoretical modeling of the electronic structure and electronic structure and magnetic exchange interactions in

PHYSICAL REVIEW B 84, 024427 (2011) Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain Wei Wu, 1, Role of Exchange Interactions in the Magnetic Response Early experiments were interpreted in terms of unconventional spinorbit interactions mediated by the helical geometry. However, more recent experimental studies have clearly revealed that electronic exchange interactions also play a key role in the magnetic response of chiral molecules in Phys. Rev. B 69, 115208 (2004) - Exchange interactions in electronic structure and magnetic exchange interactions inMar 17, 2004 · Effective pair exchange interactions between Mn atoms in III-V and group-IV diluted magnetic semiconductors are determined from a two-step first-principles procedure. In the first step, the self-consistent electronic structure of a system is calculated for a collinear spin structure at zero temperature with the substitutional disorder treated within the framework of the coherent-potential electronic structure and magnetic exchange interactions in

Improved electronic structure and magnetic exchange electronic structure and magnetic exchange interactions in

Oct 05, 2017 · In this work, we demonstrate the success of ACBN0 in predicting the electronic and magnetic exchange interactions in MnO, FeO, CoO, NiO, Co 3 O 4 and Mn 3 O 4. This article is organized as follows: in section 2 , we discuss the computational methods; the electronic and the magnetic properties of the mono-oxides are presented in section 3 ; and electronic structure and magnetic exchange interactions inImproved electronic structure and magnetic exchange electronic structure and magnetic exchange interactions inKeywords: electronic structure, magnetism, materials design, density functional theory S Supplementary material for this article is available online (Some figures may appear in colour only in the online journal) P Gopal et al Improved electronic structure and magnetic exchange interactions in transition metal oxides Printed in the UK 444003 JCOMELImproved electronic structure and magnetic exchange electronic structure and magnetic exchange interactions inImproved electronic structure and magnetic exchange interactions in transition metal oxides. electronic structure and magnetic exchange interactions in of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series electronic structure and magnetic exchange interactions in

Electronic structure and magnetic interactions in strongly electronic structure and magnetic exchange interactions in

(2004). Electronic structure and magnetic interactions in strongly correlated transition-metal oxides. Phase Transitions: Vol. 77, Structure and Dynamics of Heterogeneous Systems Symposium, 2829 November 2002, Duisburg, Germany, pp. 241-252.Electronic structure and magnetic exchange interactions of electronic structure and magnetic exchange interactions inAbstract. Low dimensional magnetism has been powerfully boosted as a promising candidate for numerous applications. The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the competing magnetic exchange constants. Here, we report a comparative pressure-dependent theoretical and experimental study of the electronic Electronic structure and magnetic exchange interactions in electronic structure and magnetic exchange interactions inAug 20, 2020 · Electronic structure and magnetic exchange interactions in Zn diluted CuFe 2 O 4 magneto-ceramics Journal of Applied Physics 128, 073908 (2020 electronic structure and magnetic exchange interactions in ( 25 k B for x = 0) is the dominant exchange interaction in comparison to J B B and J A A; however, J A B decreases significantly with increasing the composition electronic structure and magnetic exchange interactions in

Electronic structure and exchange interactions in GdB4 electronic structure and magnetic exchange interactions in

Feb 01, 2015 · Different magnetic configurations, including the realistic dimer one, have been considered. The exchange interactions were found to be J 1 / k B = 12 K and J 2 / k B = 2 0.8 K, where, J 1 and J 2 are the diagonal exchange interaction and the exchange interaction along the Electronic correlations and magnetic interactions in electronic structure and magnetic exchange interactions inDec 21, 2020 · Here, we investigate the electronic structure and the nature of magnetic exchange in IL-NdNiO$_2$ using state-of-the-art many-body quantum chemistry methods. From a systematic comparison of the electronic and magnetic properties with isostructural cuprate IL-CaCuO$_2$, we find that the on-site dynamical correlations are significantly stronger electronic structure and magnetic exchange interactions inCiteSeerX Electronic structure and magnetic interactions electronic structure and magnetic exchange interactions inelectronic structure magnetic interaction heavy fermion specific heat crystal structure small type geometric frustration augmented spherical wave calculation electronic property ferromagnetic order minor role electron heavy fermion compound liv2o4 weak superexchange interaction spin-polarized calculation local density approximation electron electronic structure and magnetic exchange interactions in

CiteSeerX Electronic structure and magnetic interactions electronic structure and magnetic exchange interactions in

electronic structure magnetic interaction heavy fermion specific heat crystal structure small type geometric frustration augmented spherical wave calculation electronic property ferromagnetic order minor role electron heavy fermion compound liv2o4 weak superexchange interaction spin-polarized calculation local density approximation electron electronic structure and magnetic exchange interactions inMagnetic interactions and electronic structure of conguration has been observed to have lower energy. We study the magnetic exchange interaction between the atoms for the materials with ferromagnetic and antiferromagnetic congurations to show the effects of Fe and Cr substitution at Mn site on the magnetic interactions of these systems. Detailed analysis of electronic structure inImproved electronic structure and magnetic exchange electronic structure and magnetic exchange interactions inImproved electronic structure and magnetic exchange interactions in transition metal oxides Priya Gopal1, Riccardo De Gennaro2, Marta S. Gusmao3, Rabih Al Rahal Al Orabi1, Haihang Wang5, Stefano Curtarolo4, Marco Fornari1;4 and Marco Buongiorno Nardelli4;5 1 Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859 2 Dipartimento di Fisica, Universit a di Roma Tor

Electronic structure and effective chemical and magnetic electronic structure and magnetic exchange interactions in

Electronic structure calculations are employed in order to investigate the cohesive properties (lattice parameter, enthalpy of formation, and bulk modulus) of random Fe-Cr alloys as a function of composition and magnetic state, as well as to derive the chemical and magnetic exchange interactions of the constituent atoms. The calculations predict certain anomalies in the cohesive properties of electronic structure and magnetic exchange interactions inElectronic structure and exchange interactions from ab electronic structure and magnetic exchange interactions inCardias Alves de Almeida, R. 2018. Electronic structure and exchange interactions from ab initio theory. New perspectives and implementations. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1663. 84 pp. Uppsala: Acta Universitatis Upsaliensis. ISBN 978-91-513-0315-4.Electronic structure and exchange interaction in the electronic structure and magnetic exchange interactions inElectronic structure and exchange interaction in the layered perovskite Sr3Mn2O7 H. Meskine, Z. S. Popovic´,* and S. Satpathy Department of Physics & Astronomy, University of Missouri, Columbia, Missouri 65211 electronic structure and magnetic exchange interactions in The magnetic interactions between the Mn atoms, both within the bilayer and between the bilayers, are electronic structure and magnetic exchange interactions in

Electronic structure and exchange interaction in the electronic structure and magnetic exchange interactions in

Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7 H. Meskine, Z. S. Popovic´,* and S. Satpathy Department of Physics & Astronomy, University of Missouri, Columbia, Missouri 65211 electronic structure and magnetic exchange interactions in The magnetic interactions between the Mn atoms, both within the bilayer and between the bilayers, are electronic structure and magnetic exchange interactions inElectronic structure, exchange interactions, and Curie electronic structure and magnetic exchange interactions inWe complete our earlier [Phys. Rev. B 66, 134435 (2002)] study of the electronic structure, exchange interactions, and Curie temperature in (GaMn)As and extend the study to two other diluted magnetic semiconductors (GaCr)As and (GaFe)As. Four concentrations of the 3d impurities are studied: 25, 12.5, 6.25, 3.125 %. (GaCr)As and (GaMn)As are found to possess a number of similar features.Electronic structure, exchange interactions, and Curie electronic structure and magnetic exchange interactions inElectronic structure, exchange interactions, and Curie temperature in diluted III-V magnetic semiconductors: GaCrAs, GaMnAs, GaFeAs L. M. Sandratskii and P. Bruno Max-Planck Institut fu¨r Mikrostrukturphysik, D-06120 Halle, Germany ~Received 3 December 2002; revised manuscript received 6 March 2003; published 4 June 2003!

Electronic structure and magnetic exchange interactions

Apr 24, 2020 · The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the competing magnetic exchange constants. Here, we report a comparative pressure-dependent theoretical and experimental study of the electronic structure and exchange interactions of two-dimensional ferromagnets CrBr3 electronic structure and magnetic exchange interactions inElectronic structure and exchange interactions in V15 electronic structure and magnetic exchange interactions inTo understand in detail the internal magnetic and electronic structure, and the intramolecular interactions responsible for the formation and low-energy excitations in V 15 molecules, we have performed electronic structure calculations using the local spin density approximation with on-site repulsion paramter U (so-called LSDA + U) approach.Electronic structure and exchange interactions in V-15 electronic structure and magnetic exchange interactions inTo understand in detail the internal magnetic and electronic structure, and the intramolecular interactions responsible for the formation and low-energy excitations in V-15 molecules, we have performed electronic structure calculations using the LSDA+U approach.

Electronic structure and exchange interactions in GdB4 electronic structure and magnetic exchange interactions in

Feb 01, 2015 · Different magnetic configurations, including the realistic dimer one, have been considered. The exchange interactions were found to be J 1 / k B = 12 K and J 2 / k B = 2 0.8 K, where, J 1 and J 2 are the diagonal exchange interaction and the exchange interaction along the edges of a square, respectively.Electronic Structure and Magnetic Interactions in the electronic structure and magnetic exchange interactions inThe magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through extended experimental analyses and DDCI and periodic DFT plane waves calculations. Single crystal X-ray diffraction data have been collected at different temperatures, discovering a phase transition occurring in the 250300 K range.Electronic Structure and Magnetic Interactions in Ti Abstract. Based on first-principles calculation method, the electronic structure and magnetic interactions of Ti-doped -Ga 2 O 3 and Ti-V O-co-doped in -Ga 2 O 3 have been investigated. The calculated results indicate that Ti atom tends to substitute the Ga atom at the octahedral coordinated site and the doped system prefers spin-polarized state.

Electronic Structure and Magnetic Exchange

Vol.132 (2017) ACTAPHYSICAPOLONICAA No.4 Electronic Structure and Magnetic Exchange Interaction in Fe 2NiAs Compound Xiao-Ping Weia;, Ya-Ling Zhangb, Xiao-Wei Suna electronic structure and magnetic exchange interactions inElectronic Structure and Magnetic Exchange Vol.132 (2017) ACTAPHYSICAPOLONICAA No.4 Electronic Structure and Magnetic Exchange Interaction in Fe 2NiAs Compound Xiao-Ping Weia;, Ya-Ling Zhangb, Xiao-Wei Suna electronic structure and magnetic exchange interactions inElectronic Structure Calculations of Magnetic Exchange electronic structure and magnetic exchange interactions inMar 10, 2010 · Anomalous magnetic properties in dilute R3+ alloys are explained by the properties of the giant spin molecule which comes from the strong s-f exchange interaction between the impurity electron

Electronic Structure Calculations of Magnetic Exchange electronic structure and magnetic exchange interactions in

Mar 10, 2010 · Anomalous magnetic properties in dilute R3+ alloys are explained by the properties of the giant spin molecule which comes from the strong s-f exchange interaction between the impurity electron Electron correlation effects on exchange interactions and electronic structure and magnetic exchange interactions in@article{osti_1755456, title = {Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials}, author = {Ke, Liqin and Katsnelson, Mikhail I.}, abstractNote = {Abstract Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive.7 Exchange Mechanisms - cond-mat.dethan 1 K. Therefore, magnetic ordering which, e.g., in magnetite (Fe 3O 4), persists till about 860 K, must originate from an interaction other that the magnetostatic interaction of dipoles. Indeed, it is the interplay of electronic properties which are apparently unrelated to magnetism,

(PDF) Electronic structure and exchange interactions in electronic structure and magnetic exchange interactions in

Exchange interactions in a V15 magnetic molecular nanocluster are considered, and the process of magnetization reversal for various values of the set of exchange constants is analyzed by the Monte electronic structure and magnetic exchange interactions in

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