Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu-2(OH)(3)NO3

Ruiz E; Llunell M; Cano J; Rabu P; Drillon M; Massobrio C

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Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu-2(OH)(3)NO3

机译：无机固体中多种交换耦合和磁化率数据的理论确定：Cu-2（OH）（3）NO3的原型案例

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Density functional theory based on hybrid functionals and localized atomic type basis sets is employed to calculate the exchange couplings in the layered three-dimensional compound Cu-2(OH)(3)NO3. We assign accurate values to the six different in-plane exchange couplings. Interlayer exchange interactions through hydrogen bonds are also quantified. The calculated exchange coupling constants are then employed to perform quantum Monte Carlo simulations to yield magnetic susceptibility data, which compare successfully with experiments. Our approach sets the foundations of a viable methodology to extract reliable magnetic susceptibilities from density functional data.

机译：基于混合泛函和局域原子类型基集的密度泛函理论用于计算层状三维化合物Cu-2（OH）（3）NO3中的交换耦合。我们为六个不同的面内交换耦合分配准确的值。通过氢键的层间交换相互作用也被量化。然后将计算出的交换耦合常数用于量子蒙特卡洛模拟，以得出磁化率数据，该数据可与实验成功地进行比较。我们的方法为从密度函数数据中提取可靠的磁化率奠定了可行方法的基础。

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《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 |2006年第1期|共4页
作者
Ruiz E; Llunell M; Cano J; Rabu P; Drillon M; Massobrio C;
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TRANSITION-METAL-COMPLEXES; BINUCLEAR COMPLEXES; LONG-RANGE; CONSTANTS; BEHAVIOR; FERROMAGNETISM; FUNCTIONALS; COMPOUND;

机译：过渡金属络合物;双核络合物;长范围;常数;行为;铁磁性;功能;化合物;

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1. Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu-2(OH)(3)NO3 [J] . Ruiz E, Llunell M, Cano J, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2006,第1期

机译：无机固体中多种交换耦合和磁化率数据的理论确定：Cu-2（OH）（3）NO3的原型案例
2. Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu-2(OH)(3)NO3 [J] . Ruiz E, Llunell M, Cano J, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2006,第1期

机译：无机固体中多种交换耦合和磁化率数据的理论确定：Cu-2（OH）（3）NO3的原型案例
3. Determination of spin susceptibility and intrachain exchange interaction of S=1/2 one-dimensional antiferromagnetic Heisenberg chain [Cu(OH)(NO3)(pydz)]H2O by solid-state high-resolution NMR [J] . Yamada T, Maruta G, Takeda S Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2009,第9a10期

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Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu-2(OH)(3)NO3

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