Influence of exchange correlation on the symmetry and properties of siderite according to density-functional theory

Badaut, Vivien; Zeller, Philippe; Dorado, Boris; Schlegel, Michel L.

doi:10.1103/physrevb.82.205121

Cited by 16 publications

(14 citation statements)

References 54 publications

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“…Comparing these theoretical results with experimental data in the Table I, one sees that theoretical calculations accurately reproduce the experimentally observed pressure behavior of the unit cell volume, Fe-O and C-O bond lengths. They are also in consistence with other available experimental [11,13,34,35] and theoretical data [12,[36][37][38].…”

Section: B Ab Initio Calculationssupporting

confidence: 86%

Magnetic and structural properties of FeCO3 at high pressures

et al. 2017

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The structural and magnetic properties of siderite FeCO 3 have been studied by means of neutron powder diffraction at pressures up to 7.5 GPa and first-principles theoretical calculations. The lattice compression in the rhombohedral calcite-type structure is dominated by the reduction of the Fe-O bonds, while the changes of the C-O bonds are much less pronounced. The Néel temperature of the antiferromagnetic (AFM) ground state increases substantially under pressure with a coefficient dT N /dP = 1.8 K/GPa, which is about 1.5 times larger in comparison with those predicted by the empirical Bloch rule. The ab initio calculations were performed in the framework of the density functional theory including Hubbard-U correction. The calculated structural parameters and Néel temperature as functions of pressure provide a reasonable agreement with the experimental results. The analysis of the density of electronic states points toward increased covalent bonding between the Fe and O atoms upon pressure, giving rise to unexpectedly large pressure coefficient of the Néel temperature and reduced ordered magnetic moments of Fe atoms.

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Section: B Ab Initio Calculationssupporting

confidence: 86%

Magnetic and structural properties of FeCO3 at high pressures

et al. 2017

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“…By fitting the variation of volume pressure data between 0 and 40 GPa by a 3rd order Birch-Murnaghan equation of state (BM-EOS) [23], we obtained the volume of the equilibrium state (V 0 = 98.20Å 3 ), bulk modulus (B 0 = 112 GPa) and pressure derivative of the bulk modulus (B 0 = 3.5) for the HS state FeCO 3 , which are in good agreement [24], whereas ideal FeCO 3 crystal structure is adopted in Ref. [15] and this letter. The variation of the magnetic moment with pressure is presented in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Sherman presented theoretical calculations of the crystal structure parameters, Mulliken effective charges, spin populations, electronic structure and the O K-edge absorption spectra of FeCO 3 , using periodic density functional theory (DFT) with generalized gradient approximation (GGA) and B3LYP hybrid functionals [14]. Badaut et al studied the structural, electronic, and elastic properties of FeCO 3 at ambient conditions by DFT calculations [15]. The pressure-induced magnetic phase transition, electronic structure of FeCO 3 , as well as geometrical structure have been studied by Shi et al using first-principles calculations with GGA [16].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of pressure-induced magnetic transition in siderite FeCO3

Ming

Wang

et al. 2012

Journal of Alloys and Compounds

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“…Thanks to the molecular modeling method, some geological researchers have attempted to illustrate the crystal structure, electronic structure, magnetic property of siderite at lower mantle conditions [15,16]. Badaut et al [13] investigated the structural, electronic, and elastic properties of FeCO 3 at ambient conditions by DFT calculations. With the help of first-principles calculations with GGA, Shi et al [15] described the pressure-induced magnetic phase transition, electronic structure of FeCO 3 , as well as geometrical structure.…”

Section: Introductionmentioning

confidence: 99%

“…With respect to the formation and the properties of siderite, siderite (FeCO 3 ) is known as a ferrous mineral, widespread on earth and forming in anoxic environments [12], and the retention properties of pure siderite in aqueous solution are experimentally difficult to study because its surface tends to quickly oxidize under atmospheric conditions [13]. However, compared with traditional methods, there are two reliable methodologies, i.e., the density functional theory (DFT) and the atomic force microscopy (AFM), have advantages of detecting atomic-scale phenomena which cannot be fulfilled by current lab tests.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface

Zhang

Yuan

et al. 2018

Minerals

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Abstract:Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior of oleate on siderite surface was performed by density functional theory (DFT) calculations associating with atomic force microscopy (AFM) imaging. The siderite crystal geometry was computationally optimized via convergence tests. Calculated results of the interaction energy and the Mulliken population verified that the collector oleate adsorbed on siderite surface and the covalent bond was established as a result of electrons transferring from O1 atoms (in oleate molecule) to Fe1 atoms (in siderite lattice). Therefore, valence-electrons' configurations of Fe1 and O1 changed into 3d 6.51 4s 0.37 and 2s 1.83 2p 4.73 from 3d 6.21 4s 0.31 and 2s 1.83 p 4.88 correspondingly. Siderite surfaces with or without oleate functioned were examined with the aid of AFM imaging in PeakForce Tapping mode, and the functioned siderite surface was found to be covered by vesicular membrane matters with the average roughness of 16.4 t nm assuring the oleate adsorption. These results contributed to comprehending the interaction of oleate and siderite.

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Influence of exchange correlation on the symmetry and properties of siderite according to density-functional theory

Cited by 16 publications

References 54 publications

Magnetic and structural properties of FeCO3 at high pressures

Magnetic and structural properties of FeCO3 at high pressures

First-principles study of pressure-induced magnetic transition in siderite FeCO3

Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface

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