Pressure induced structural and spin state transitions in Sr3Fe2O5

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 94105-94112 ◽  
Author(s):  
Yuanhui Xu ◽  
Xianfeng Hao ◽  
Shanshan Liu ◽  
Jing Wang ◽  
Chunxiang Shi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Spin State ◽  
Density Functional ◽  
State Transitions ◽  
Spin Ladder ◽  
Generalized Gradient ◽  
Ladder Structure ◽  
Functional Theory ◽  
Generalized Gradient Approximation

The effect of pressure on the structural, electronic and magnetic properties of the two-legged spin ladder structure Sr3Fe2O5 was investigated, using density functional theory within the generalized gradient approximation (GGA) + U method.

Magnetic Properties of Mn Doped NiO

2008 ◽  
Vol 55-57 ◽  
pp. 857-860 ◽  
Author(s):  
Ekaphan Swatsitang ◽  
A. Pimsawat
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Plane Wave ◽  
Density Functional ◽  
Program Package ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Mn Doped

ABINIT program package based on Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) and plane wave basis set are used to calculate the magnetic properties of Mn doped NiO. It was found that the magnetic properties of Mn doped NiO were changed from anti-ferromagnetic (pure NiO) to ferromagnetism. Increasing the concentrations of Mn, the magnetization of Mn doped NiO were increased (Ni31MnO32 = 66.69 µB, Ni30Mn2O32 = 69.59 µB and Ni29Mn3O32 = 72.42 µB).

Density Functional Theory Study of GdnO3 (n=1-5) Clusters

2012 ◽  
Vol 588-589 ◽  
pp. 51-54
Author(s):  
Lin Xu ◽  
Zong Lin Liu ◽  
Hong Kuan Yuan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Average Binding Energy ◽  
Generalized Gradient Approximation ◽  
Electronic Configurations ◽  
Homo Lumo

The geometries, stabilities, electronic and magnetic properties of small GdnO3(n=1-5) clusters have been systematically studied by using density functional theory with the generalized gradient approximation. We found that the Gd atoms and O atoms in GdnO3clusters prefer three and two coordination, respectively, which origin from the electronic configurations of Gd and O atoms. The results show that Gd2O3cluster is more stable than its respective neighbors, which is reflected from its high average binding energy and high HOMO-LUMO gap. In addition, we calculate the magnetic properties of GdnO3clusters. The local magnetic moments of the Gd atom in the GdnO3clusters exhibit a weak dependence on the O atoms, which are slightly enhanced with the increasing of the number of Gd atom.

scholarly journals Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13850-13856 ◽  
Author(s):  
Assa Aravindh Sasikala Devi ◽  
Iman S. Roqan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Grain Boundary ◽  
Electronic Properties ◽  
Single Crystals ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Hubbard Parameter

The structural stability and magnetic properties of a grain boundary (GB) formed by two ZnO single crystals oriented at 45° is investigated by density functional theory, using generalized gradient approximation (GGA) with Hubbard parameter (U).

First Principles Calculations of Magnetic Properties of LaMnO3 and La2/3 Al1/3 MnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 766-769
Author(s):  
A. Chik ◽  
S. Saad ◽  
F. Che Pa ◽  
C.K. Yeoh ◽  
R.M. Zaki
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Perovskite Manganites ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

The magnetic properties of the perovskite manganites LaMnO3(LMO) and La2/3Al1/3MnO3(LAMO) was presented. The calculations were made within density functional theory and generalized-gradient approximation (GGA) exchange correlations energy. It was found that LAMO exhibit magnetic properties and stabilizes in antiferromagnetic structure. However cell magnetization and magnetic moments reduce with inclusion of Al dopant.

A Density Functional Study of Ho-Doped Sin (n=1-12, 16, and 18) Clusters

2011 ◽  
Vol 130-134 ◽  
pp. 1035-1038
Author(s):  
Zong Lin Liu ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Surface Site ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

The geometric, electronic, and magnetic properties of Ho-doped Sin (n=1-12, 16, and 18) clusters are studied via the density functional theory with the generalized gradient approximation. The results show that the Ho atom in the most stable HoSin clusters always occupies the surface site. Starting from n=18, the Ho atom abruptly drops into the center of Si frame, forming the Ho-encapsulated Si cages. The stabilities of HoSin clusters increase with increasing size n. The Ho atom in HoSin clusters enhances their chemical activities. Moreover, the magnetisms of HoSin clusters are independent of their geometric structures, and the Si and Ho atoms are antiferromagnetic.

Dissociation of dinitrogen on iron clusters: A detailed study of the Fe16 + N2 case.

2020 ◽  
Author(s):  
Bole Chen ◽  
Gennady L. Gutsev ◽  
Weiguo Sun ◽  
Xiao-Yu Kuang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Generalized Gradient Approximation

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of...

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

scholarly journals Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

2019 ◽  
Vol 33 (5) ◽  
pp. 1507-1512 ◽  
Author(s):  
A. Azouaoui ◽  
M. El Haoua ◽  
S. Salmi ◽  
A. El Grini ◽  
N. Benzakour ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Critical Temperatures ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

scholarly journals Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

2020 ◽  
Vol 10 (11) ◽  
pp. 3914
Author(s):  
Per Söderlind ◽  
Aurélien Perron ◽  
Emily E. Moore ◽  
Alexander Landa ◽  
Tae Wook Heo
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heat Capacity ◽  
Density Functional ◽  
Thermodynamic Assessment ◽  
Harmonic Approximation ◽  
Metallic System ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

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