Stability, Electronic and Magnetic Properties of Ca3Ru2O7

2011 ◽  
Vol 217-218 ◽  
pp. 924-929
Author(s):  
Jin Hong Xue ◽  
Jing Chao Chen ◽  
Jie Yu ◽  
Jing Feng ◽  
Yong Pan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Cohesive Energy ◽  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Stability

Ca3Ru2O7 is new tpye of thermoelectric materials.A theoretical study is presented for the stability, electronic and magnetic properties of three phases of this new thermoelectric materials in the framework of density functional theory (DFT). The calculated cohesive energy is -7.94eV/unit. AFM2 are less stable than other pahses. Electronic calculations indicate that Ca3Ru2O7 is metallic in nature. The covalent bonds in these structures are due to orbital overlap between p bands of O and d bands of Ru, and DOS at Fermi level are dominated by d bands of Ru. FM phase have obvious magnetic moments.

AB INITIO STUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OF Con(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT

2011 ◽  
Vol 22 (04) ◽  
pp. 359-369
Author(s):  
M. SAMAH ◽  
B. MOULA
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Ground State ◽  
Density Functional ◽  
Magnetic Moments ◽  
Stability Study ◽  
Ab Initio Study ◽  
Functional Theory ◽  
The Stability ◽  
Magic Cluster

The lowest-energy geometric and isomers of freestanding Co n clusters (n = 2 - 10) and their corresponding magnetic moments have been studied using the Siesta code based on pseudopotential density-functional theory. The calculated results show that there are many isomers near the ground state. Different isomers hold different magnetic moment. The stability study shows that among the investigated clusters, the hexamer one is the most stable and is the magic cluster. Dissociation channels energy are also studied.

Electronic and Magnetic Properties of Rare-Earth Atoms Absorbed on Graphene Sheet: A Theoretical Study

2015 ◽  
Vol 645-646 ◽  
pp. 40-44 ◽  
Author(s):  
Qing Xiao Zhou ◽  
Zhi Bing Fu ◽  
Chao Yang Wang ◽  
Xi Yang ◽  
Lei Yuan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Hollow Site ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Adsorption Structure ◽  
Metal Atoms ◽  
The Density Functional Theory

The electronic and magnetic properties of graphene functionalized by 4f-orbital RE-metal atoms (Ce, Nd, Sm and Eu) were investigated by the density functional theory (DFT) calculations. The results of binding energy and geometry parameters showed that the hollow site, the center of a carbon hexagon, was the most stable adsorption structure. Furthermore, the PDOS results suggested that the electronic hybridization between the RE-adatoms and C atoms was mainly contributed by the 5d orbitals, whereas the 4f-orbital of the metal adatoms dominated the net magnetic moments of the systems significantly.

Effects of Alloying Elements on the Stability of ω-Fe Phase in Steel: A Density Functional Theory Study

2021 ◽  
Vol 1016 ◽  
pp. 1246-1251
Author(s):  
S. Assa Aravindh ◽  
Sakari Pallaspuro ◽  
Wei Cao ◽  
Mahesh Somani ◽  
Matti Alatalo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cohesive Energy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Ferromagnetic State ◽  
Atomic Scale ◽  
Alloying Elements ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Stability

Recent advances in transmission electron microscopy (TEM) in respect of structural characterization down to atomic scale have enabled confirmation of stabilization of long ignored hexagonal omega (ω) phase in steel. The presence of ω phase is suggested to increase the strength of steel, and one of the factors concerning its stabilization is enrichment caused by the presence of certain solute atoms in the nanometer sized areas. Here, we report a density functional theory study conducted on a (3×3×2) ω –Fe supercell by introducing alloying elements in such a way that at a particular instant, either interstitial or substitutional C co-exist with any one of the elements Mn, Cr, Al, Si, and Co in substitutional position. From total energy calculations, we show that the cohesive energy of ω-Fe supercell increases in general, and the most stable combinations in the decreasing order of stability are Csub-Cr > Csub-Co > Csub-Si. Even though the ferromagnetic state is more stable when compared to non-magnetic and antiferromagnetic configurations, the total magnetism of the supercell decreases as some of the atoms acquire negative magnetic moments. The density of states analysis shows that the d-band width of Fe decreases in presence of alloying elements, and this can lead to increased cohesive energy. Our results elucidate that the presence of minor alloying elements can be a factor in stabilizing the metastable ω-phase in steel.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

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