New type of ferromagnetic insulator: Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf).

H. R. Fuh; Y. P. Liu; Z. R. Xiao; Y. K. Wang

doi:10.1016/j.jmmm.2013.12.049

New type of ferromagnetic insulator: Double perovskite La ₂NiMO₆ (M=Mn, Tc, Re, Ti, Zr, and Hf).

H. R. Fuh
, Y. P. Liu
, Z. R. Xiao^*
, Y. K. Wang

^*Corresponding author for this work

Graduate Institute of Mass Communication

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

27 Citations (Scopus)

Abstract

Electronic structures of transition metal pnictides double perovskite La₂NiMO₆ (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La₂NiMO₆ (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni e_g states to the half-filled HS Mn (Tc). On the other hand, the FM state in La₂NiMO₆ (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) e_g orbital of HS Ni to the empty e_g orbital of LS Ti (Zr and Hf). The FM insulating state of La₂NiMO₆ (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La₂NiReO₆ based on the generalized gradient approximation+U calculation.

Original language	English
Pages (from-to)	7-12
Number of pages	6
Journal	Journal of Magnetism and Magnetic Materials
Volume	357
DOIs	https://doi.org/10.1016/j.jmmm.2013.12.049
Publication status	Published - 2014 May

Keywords

Double perovskite
Ferromagnetic insulator
First principles

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Access to Document

10.1016/j.jmmm.2013.12.049

Cite this

@article{1a0c6e931ac947c4a357469072b9365a,

title = "New type of ferromagnetic insulator: Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf).",

abstract = "Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.",

keywords = "Double perovskite, Ferromagnetic insulator, First principles",

author = "Fuh, \{H. R.\} and Liu, \{Y. P.\} and Xiao, \{Z. R.\} and Wang, \{Y. K.\}",

year = "2014",

month = may,

doi = "10.1016/j.jmmm.2013.12.049",

language = "English",

volume = "357",

pages = "7--12",

journal = "Journal of Magnetism and Magnetic Materials",

issn = "0304-8853",

publisher = "Elsevier BV",

}

TY - JOUR

T1 - New type of ferromagnetic insulator

T2 - Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf).

AU - Fuh, H. R.

AU - Liu, Y. P.

AU - Xiao, Z. R.

AU - Wang, Y. K.

PY - 2014/5

Y1 - 2014/5

N2 - Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.

AB - Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.

KW - Double perovskite

KW - Ferromagnetic insulator

KW - First principles

UR - https://www.scopus.com/pages/publications/84893176579

UR - https://www.scopus.com/pages/publications/84893176579#tab=citedBy

U2 - 10.1016/j.jmmm.2013.12.049

DO - 10.1016/j.jmmm.2013.12.049

M3 - Article

AN - SCOPUS:84893176579

SN - 0304-8853

VL - 357

SP - 7

EP - 12

JO - Journal of Magnetism and Magnetic Materials

JF - Journal of Magnetism and Magnetic Materials

ER -