Electronic and magnetic properties of a quasi-one-dimensional spin chain system<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Sr</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>NiRhO</mml:mtext></mml:mrow><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math>

Pandey, Sudhir K.; Maiti, Kalobaran

doi:10.1103/physrevb.78.045120

Cited by 13 publications

(16 citation statements)

References 25 publications

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“…This result is not surprising as the GGA underestimates the Coulomb correlation among the 3d electrons, which is often found to be responsible for insulating ground state of the transition metal oxides. [19][20][21][22] The NM and FM solutions obtained from GGA + U calculations also provide a metallic state as evident from Figs. 2(e) and 2(f).…”

Section: Resultsmentioning

confidence: 76%

Orbital ordering in the geometrically frustrated MgV2O4:Ab initioelectronic structure calculations

Pandey

2011

Phys. Rev. B

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In the light of recent interesting experimental work on MgV 2 O 4 we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The strong Coulomb correlation in presence of antiferromagnetic (AFM) coupling is responsible for the insulating ground state. In the ground state, the d xz and d yz orbitals are ordered and intrachain vanadium ions are antiferromagnetically coupled. The calculation gives small spin-orbit coupling (SOC), which provides a tilt of ∼11.3 • to the magnetic moment from the z axis. In the presence of weak SOC and strong exchange coupling, the experimentally observed small magnetic moment and low AFM transition temperature appear to arise from spin fluctuation due to activeness of geometrical frustration.

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Section: Resultsmentioning

confidence: 76%

Orbital ordering in the geometrically frustrated MgV2O4:Ab initioelectronic structure calculations

Pandey

2011

Phys. Rev. B

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“…We thus used the GGA+U method to improve the GGA results for [Tc(Bz)] ∞ and [Nb(Bz)] ∞ . Hubbard parameter U has been set to 2, 3, or 4 eV, which is reasonable for 4d TM atoms [27,28].…”

Section: Resultsmentioning

confidence: 99%

A first-principles study on the electronic structure of one-dimensional [TM(Bz)]∞ polymer (TM= Y, Zr, Nb, Mo, and Tc)

Tjornhammar

Kan

et al. 2009

Front. Phys. China

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A systematic density functional theory (DFT) study has been performed to investigate the electronic and magnetic properties of one-dimensional sandwich polymers constructed with benzene (Bz) and the second-row transition metal (TM = Y, Zr, Nb, Mo, and Tc). Within the framework of generalized gradient approximation (GGA), [Tc(Bz)]∞ is a ferromagnetic half-metal, and [Nb(Bz)]∞ is a ferromagnetic metal. With the on-site Coulomb interaction for 4d TM atoms being taken into account, [Tc(Bz)]∞ keeps a robust half-metallic behavior, while [Nb(Bz)]∞ becomes a spin-selective semiconductor. The stability of the half-metallic [Tc(Bz)]∞ polymer is discussed based on magnetic anisotropy energy (MAE). Compared with 0.1 meV per metal atom in [Mn(Bz)]∞, the calculated MAE for [Tc(Bz)]∞ is 2.3 meV per metal atom. Such a significantly larger MAE suggests that Tc(Bz)]∞ is practically more promising than its first-row TM equivalent.

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“…Instead, there is a decrease in intensity around 6 eV subsequent to the increase in intensity of the feature A. Such spectral renormalization has been observed to occur due to the change in covalency [34] -the formation of lower Hubbard band leads to a spectral redistribution between the coherent and Pramana -J. Phys.…”

Section: Kalobaran Maitimentioning

confidence: 95%

Electronic structure of Fe-based superconductors

Maiti

2015

Pramana - J Phys

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Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant role of d states in their electronic properties, which is significantly different from the cuprate superconductors. In this article, some of our studies of the electronic structure of these fascinating systems employing high-resolution photoemission spectroscopy is reviewed. The combined effect of electron correlation and covalency reveals an interesting scenario in their electronic structure. The contribution of ligand p states at the Fermi level is found to be much more significant than indicated in earlier studies. Temperature evolution of the energy bands reveals the signature of transition akin to Lifshitz transition in these systems.

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Electronic and magnetic properties of a quasi-one-dimensional spin chain systemSr3NiRhO6

Cited by 13 publications

References 25 publications

Orbital ordering in the geometrically frustrated MgV2O4:Ab initioelectronic structure calculations

Orbital ordering in the geometrically frustrated MgV2O4:Ab initioelectronic structure calculations

A first-principles study on the electronic structure of one-dimensional [TM(Bz)]∞ polymer (TM= Y, Zr, Nb, Mo, and Tc)

Electronic structure of Fe-based superconductors

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