Is it possible to get high Tc magnets with Prussian blue analogues?: A theoretical prospect

被引：123

作者：

Ruiz, E

Rodríguez-Fortea, A

Alvarez, S

Verdaguer, M

机构：

[1] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain

[2] Univ Barcelona, CeRQT, E-08028 Barcelona, Spain

[3] Univ Paris 06, CNRS, Lab CIM2, Unit 7071, F-75252 Paris, France

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2005年 / 11卷 / 07期

关键词：

density functional calculations; electronic structure; magnetic properties; molecular magnets; Prussian blue analogues;

D O I：

10.1002/chem.200400821

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Theoretical methods based on density functional theory have been employed to search for Prussian blue analogues with Curie temperatures higher than the ones reached today. Our study suggests several possible cyano-bridged compounds as candidates to present stronger exchange coupling and higher ordering temperatures than the well known (CrVII)-V-III derivatives.

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收藏

页码：2135 / 2144

页数：10

相关论文

共 66 条

[51] DENSITY-FUNCTIONAL THEORY OF SPIN POLARIZATION AND SPIN COUPLING IN IRON-SULFUR CLUSTERS [J].

NOODLEMAN, L ;

CASE, DA .

ADVANCES IN INORGANIC CHEMISTRY, 1992, 38 :423-+

[52] Orbitally dependent kinetic exchange in a heterobimetallic pair: Ferromagnetic spin alignment and magnetic anisotropy in the cyano-bridged Cr(III)Fe(II) dimer [J].

Palii, AV ;

Tsukerblat, BS ;

Verdaguer, M .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (17) :7896-7905

[53] Some thoughts about the stability and reliability of commonly used exchange-correlation functionals - coverage of dynamic and nondynamic correlation effects [J].

Polo, V ;

Kraka, E ;

Cremer, D .

THEORETICAL CHEMISTRY ACCOUNTS, 2002, 107 (05) :291-303

[54]

Ruiz E, 1999, J COMPUT CHEM, V20, P1391, DOI 10.1002/(SICI)1096-987X(199910)20:13<1391::AID-JCC6>3.0.CO

[55]

2-J

[56] Magnetic coupling in end-on azido-bridged transition metal complexes: A density functional study [J].

Ruiz, E ;

Cano, J ;

Alvarez, S ;

Alemany, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (43) :11122-11129

[57] Toward the prediction of magnetic coupling in molecular systems: Hydroxo- and alkoxo-bridged Cu(II) binuclear complexes [J].

Ruiz, E ;

Alemany, P ;

Alvarez, S ;

Cano, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (06) :1297-1303

[58]

Ruiz E., 2001, MAGNETISM MOL MAT, P227, DOI DOI 10.1002/9783527620548.CH7A

[59] ON THE CURIE POINTS AND HIGH TEMPERATURE SUSCEPTIBILITIES OF HEISENBERG MODEL FERROMAGNETICS [J].

RUSHBROOKE, GS ;

WOOD, PJ .

MOLECULAR PHYSICS, 1958, 1 (03) :257-283

[60] FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS OF TRIPLE ZETA VALENCE QUALITY FOR ATOMS LI TO KR [J].

SCHAFER, A ;

HUBER, C ;

AHLRICHS, R .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (08) :5829-5835

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