Density functional investigation of the magnetic properties of PbMBO4 (M=Cr, Mn, Fe)

Hyun Joo Koo; Myung Hwan Whangbo

doi:10.1016/j.ssc.2009.01.030

Density functional investigation of the magnetic properties of PbMBO₄ (M=Cr, Mn, Fe)

Hyun Joo Koo
, Myung Hwan Whangbo

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

Mapping analysis based on first principles density functional theory calculations was carried out to examine the spin exchange interactions of PbMBO₄ (M=Cr, Mn, Fe), in which chains made up of edge-sharing MO₆ octahedra are interconnected by BO₃ and PbO₄ groups. The dominant spin exchange interaction of PbMBO₄ is calculated to be the intra-chain spin exchange, hence predicting a Heisenberg uniform chain model for the description of the magnetic properties of PbMBO₄ in agreement with experiment. In reproducing the magnetic properties of PbMBO₄, a substantially small on-site repulsion is found necessary for M=Cr compared with that required for M=Mn and Fe.

Original language	English
Pages (from-to)	602-604
Number of pages	3
Journal	Solid State Communications
Volume	149
Issue number	15-16
DOIs	https://doi.org/10.1016/j.ssc.2009.01.030
Publication status	Published - Apr 2009

Bibliographical note

Funding Information:
The work at Kyung Hee University was supported by the Korean Research Foundation Grant KRF-2007-C00028 funded by the Korean Government (MOEHRD, Basic Research Promotion Fund), and at North Carolina State University by the Office of Basic Energy Sciences, Division of Materials Sciences, U. S. Department of Energy, under Grant DE-FG02-86ER45259.

Keywords

A. Magnetically ordered materials
B. Exchange and superexchange

Access to Document

10.1016/j.ssc.2009.01.030

Cite this

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title = "Density functional investigation of the magnetic properties of PbMBO4 (M=Cr, Mn, Fe)",

abstract = "Mapping analysis based on first principles density functional theory calculations was carried out to examine the spin exchange interactions of PbMBO4 (M=Cr, Mn, Fe), in which chains made up of edge-sharing MO6 octahedra are interconnected by BO3 and PbO4 groups. The dominant spin exchange interaction of PbMBO4 is calculated to be the intra-chain spin exchange, hence predicting a Heisenberg uniform chain model for the description of the magnetic properties of PbMBO4 in agreement with experiment. In reproducing the magnetic properties of PbMBO4, a substantially small on-site repulsion is found necessary for M=Cr compared with that required for M=Mn and Fe.",

keywords = "A. Magnetically ordered materials, B. Exchange and superexchange",

author = "Koo, \{Hyun Joo\} and Whangbo, \{Myung Hwan\}",

note = "Funding Information: The work at Kyung Hee University was supported by the Korean Research Foundation Grant KRF-2007-C00028 funded by the Korean Government (MOEHRD, Basic Research Promotion Fund), and at North Carolina State University by the Office of Basic Energy Sciences, Division of Materials Sciences, U. S. Department of Energy, under Grant DE-FG02-86ER45259. ",

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T1 - Density functional investigation of the magnetic properties of PbMBO4 (M=Cr, Mn, Fe)

AU - Koo, Hyun Joo

AU - Whangbo, Myung Hwan

N1 - Funding Information: The work at Kyung Hee University was supported by the Korean Research Foundation Grant KRF-2007-C00028 funded by the Korean Government (MOEHRD, Basic Research Promotion Fund), and at North Carolina State University by the Office of Basic Energy Sciences, Division of Materials Sciences, U. S. Department of Energy, under Grant DE-FG02-86ER45259.

PY - 2009/4

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N2 - Mapping analysis based on first principles density functional theory calculations was carried out to examine the spin exchange interactions of PbMBO4 (M=Cr, Mn, Fe), in which chains made up of edge-sharing MO6 octahedra are interconnected by BO3 and PbO4 groups. The dominant spin exchange interaction of PbMBO4 is calculated to be the intra-chain spin exchange, hence predicting a Heisenberg uniform chain model for the description of the magnetic properties of PbMBO4 in agreement with experiment. In reproducing the magnetic properties of PbMBO4, a substantially small on-site repulsion is found necessary for M=Cr compared with that required for M=Mn and Fe.

AB - Mapping analysis based on first principles density functional theory calculations was carried out to examine the spin exchange interactions of PbMBO4 (M=Cr, Mn, Fe), in which chains made up of edge-sharing MO6 octahedra are interconnected by BO3 and PbO4 groups. The dominant spin exchange interaction of PbMBO4 is calculated to be the intra-chain spin exchange, hence predicting a Heisenberg uniform chain model for the description of the magnetic properties of PbMBO4 in agreement with experiment. In reproducing the magnetic properties of PbMBO4, a substantially small on-site repulsion is found necessary for M=Cr compared with that required for M=Mn and Fe.

KW - A. Magnetically ordered materials

KW - B. Exchange and superexchange

UR - https://www.scopus.com/pages/publications/61349124237

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DO - 10.1016/j.ssc.2009.01.030

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