Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1 0 Ordered 3d/Au Superlattices

Jian Tao Wang; Ding Sheng Wang; Yoshiyuki Kawazoe

doi:10.2320/matertrans.44.1529

Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1 ₀ Ordered 3d/Au Superlattices

Jian Tao Wang, Ding Sheng Wang, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

6 Citations (Scopus)

Abstract

3d/Au (3d = V, Cr, Mn, Fe, Co, Ni) superlattices with tetragonal L1 ₀ ordered structure are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under the generalized gradient approximation. It is shown that the ground state magnetic configuration changes from intra-layer antiferromagnetic to ferromagnetic with increasing 3d electron number from VAu to NiAu. Based on a Heisenberg model with exchange parameters extracted from ab initio calculations, Monte Carlo simulations are carried out to study the finite-temperature properties. Curie temperature and Néel temperature are obtained and discussed in connection with the 3d electrons filling.

Original language	English
Pages (from-to)	1529-1534
Number of pages	6
Journal	Materials Transactions
Volume	44
Issue number	8
DOIs	https://doi.org/10.2320/matertrans.44.1529
Publication status	Published - 2003 Aug

Keywords

Ab initio calculation
Antiferromagnetism
Exchange interaction
Magnetic transition
Spin arrangement

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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abstract = "3d/Au (3d = V, Cr, Mn, Fe, Co, Ni) superlattices with tetragonal L1 0 ordered structure are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under the generalized gradient approximation. It is shown that the ground state magnetic configuration changes from intra-layer antiferromagnetic to ferromagnetic with increasing 3d electron number from VAu to NiAu. Based on a Heisenberg model with exchange parameters extracted from ab initio calculations, Monte Carlo simulations are carried out to study the finite-temperature properties. Curie temperature and N{\'e}el temperature are obtained and discussed in connection with the 3d electrons filling.",

keywords = "Ab initio calculation, Antiferromagnetism, Exchange interaction, Magnetic transition, Spin arrangement",

author = "Wang, {Jian Tao} and Wang, {Ding Sheng} and Yoshiyuki Kawazoe",

year = "2003",

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T1 - Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1 0 Ordered 3d/Au Superlattices

AU - Wang, Jian Tao

AU - Wang, Ding Sheng

AU - Kawazoe, Yoshiyuki

PY - 2003/8

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N2 - 3d/Au (3d = V, Cr, Mn, Fe, Co, Ni) superlattices with tetragonal L1 0 ordered structure are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under the generalized gradient approximation. It is shown that the ground state magnetic configuration changes from intra-layer antiferromagnetic to ferromagnetic with increasing 3d electron number from VAu to NiAu. Based on a Heisenberg model with exchange parameters extracted from ab initio calculations, Monte Carlo simulations are carried out to study the finite-temperature properties. Curie temperature and Néel temperature are obtained and discussed in connection with the 3d electrons filling.

AB - 3d/Au (3d = V, Cr, Mn, Fe, Co, Ni) superlattices with tetragonal L1 0 ordered structure are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under the generalized gradient approximation. It is shown that the ground state magnetic configuration changes from intra-layer antiferromagnetic to ferromagnetic with increasing 3d electron number from VAu to NiAu. Based on a Heisenberg model with exchange parameters extracted from ab initio calculations, Monte Carlo simulations are carried out to study the finite-temperature properties. Curie temperature and Néel temperature are obtained and discussed in connection with the 3d electrons filling.

KW - Ab initio calculation

KW - Antiferromagnetism

KW - Exchange interaction

KW - Magnetic transition

KW - Spin arrangement

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