STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (15) ◽  
pp. 1362007
Author(s):  
JUN LIU ◽  
SHENG-BIAO TAN ◽  
HUI-NING DONG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Lower Energy ◽  
Magnetic Moments ◽  
Molecular Orbitals ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Ground State Structures ◽  
Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

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.

scholarly journals Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 816 ◽  
Author(s):  
Chao Zhang ◽  
Yu Cao ◽  
Xing Dai ◽  
Xian-Yong Ding ◽  
Leilei Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Charge Transfer ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Magnetic Devices ◽  
Spin Polarized ◽  
Electronic Band Gap ◽  
Transfer Mechanisms

First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the magnetic moment was analyzed and discussed by the examination of the spin-polarized charge density. Furthermore, the direction of charge transfer between the dopant and host atoms could be attributed to the competition between the charge polarization and the atomic electronegativity. Two charge-transfer mechanisms worked together to determine which atoms obtained electrons. These results provide the possibility of modifying penta-graphene by doping, making it suitable for future applications in the field of optoelectronic and magnetic devices.

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

scholarly journals Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽  
2019 ◽  
Vol 9 (63) ◽  
pp. 36680-36689
Author(s):  
M. Ram ◽  
A. Saxena ◽  
Abeer E. Aly ◽  
A. Shankar
Keyword(s):  
Mechanical Properties ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

ELECTRONIC AND MAGNETIC PROPERTIES OF SILICENE AND SILICANE NANORIBBONS

2013 ◽  
Vol 02 (02) ◽  
pp. 1350011 ◽  
Author(s):  
KAI LI ◽  
ANNA SHIN HWA LEE ◽  
YONG-WEI ZHANG ◽  
HUI PAN
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Magnetic Moments ◽  
Ground States ◽  
Band Gaps ◽  
Metastable States ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
Silicene Nanoribbons

In this paper, first-principles calculations are carried out to study the electronic and magnetic properties of silicene and silicane nanoribbons, with and without H -passivation at the edges. We predict that the armchair nanoribbons are nonmagnetic and semiconducting. Interestingly, the band gaps of armchair silicene nanoribbons show oscillating behavior as the ribbon width increases. When their edges are passivated with H atoms, However, the oscillating phase is reversed. The zigzag nanoribbons are anti-ferromagnetic and semiconducting in their ground states, except that the zigzag silicane nanoribbons with edges passivated by H atoms are nonmagnetic. The zigzag silicane nanoribbons with bare edges show the highest magnetic moments in their ground states. The band gaps of zigzag nanoribbons in their ground states decrease with the increment of width. The metastable states of zigzag silicene nanoribbons are ferromagnetic and metallic. The zigzag silicane nanoribbons with bare edges are ferromagnetic and semiconducting in their metastable states. The silicene/silicane nanoribbons with attractive functions, which are achievable by edge engineering or external fields, may be applied to spintronic technologies and nanodevices.

scholarly journals Half-Metallicity and Magnetism of the Quaternary Heusler Compound TiZrCoIn1−xGex from the First-Principles Calculations

2019 ◽  
Vol 9 (4) ◽  
pp. 620 ◽  
Author(s):  
Ying Chen ◽  
Shaobo Chen ◽  
Bin Wang ◽  
Bo Wu ◽  
Haishen Huang ◽  
...  
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Valence Electrons ◽  
The Stability ◽  
Formation Energies ◽  
Quaternary Heusler Compound ◽  
Ge Doping

The effects of doping on the electronic and magnetic properties of the quaternary Heusler alloy TiZrCoIn were investigated by first-principles calculations. Results showed that the appearance of half-metallicity and negative formation energies are associated in all of the TiZrCoIn1−xGex compounds, indicating that Ge doping at Z-site increases the stability without damaging the half-metallicity of the compounds. Formation energy gradually decreased with doping concentration, and the width of the spin-down gap increased with a change in Fermi level. TiZrCoIn0.25Ge0.75 was found to be the most stable half-metal. Its Fermi level was in the middle of the broadened gap, and a peak at the Fermi level was detected in the spin majority channel of the compound. The large gaps of the compounds were primarily dominated by the intense d-d hybridization between Ti, Zr, and Co. The substitution of In by Ge increased the number of sp valence electrons in the system and thereby enhanced RKKY exchange interaction and increased splitting. Moreover, the total spin magnetic moments of the doped compounds followed the Slater–Pauling rule of Mt = Zt − 18 and increased from 2 μB to 3 μB linearly with concentration.

A New Heusler Alloy of V2NiGa: A First-Principles Study

2013 ◽  
Vol 710 ◽  
pp. 174-177
Author(s):  
Lei Feng ◽  
Fei Wang ◽  
Ju Gao ◽  
Jin Zhi Yin ◽  
Xiu Yan Luo
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Magnetic Moments ◽  
Unit Cell ◽  
Total Magnetic Moment ◽  
Type Structure ◽  
First Principles Calculations ◽  
Band Structures

A new Heusler alloyV2NiGawith Hg2CuTi-type structure was investigated by first-principles calculations. The band structures and magnetic properties have been studied. The alloy has a total magnetic moment of 1.05μBper unit cell on first-principles calculations which is in agreement with theSlaterPauling(SP) rule. The magnetic moments ofV(1) atom andV(2) atom are 1.28μBand-0.44μBrespectively, so the alloy is a ferrimagnetism.

Magnetic properties of C–N planar structures: d0 ferromagnetism and half-metallicity

2015 ◽  
Vol 17 (47) ◽  
pp. 31995-31999 ◽  
Author(s):  
W. H. Brito ◽  
Joice da Silva-Araújo ◽  
H. Chacham
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Planar Structures ◽  
Formation Energies ◽  
D0 Ferromagnetism ◽  
Planar Carbon

We investigate, from first principles calculations, the magnetic properties of planar carbon nitride structures with the lowest formation energies within twenty eight distinct stoichiometries and porosities.

Theoretical prediction of structural stability, elastic and magnetic properties for Mn2NiGa alloy

2021 ◽  
pp. 2150231
Author(s):  
Jing Bai ◽  
Jinlong Wang ◽  
Shaofeng Shi ◽  
Xinzeng Liang ◽  
Yiqiao Yang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
State Energy ◽  
Mechanical Stability ◽  
Parent Phase ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
The Past ◽  
Cubic Structure

The parent phase structure of Mn2NiGa has always been controversial in the past decade. The ground state energy of the conventional cubic structure is higher than that of the Hg2CuTi structure, while the widely accepted Hg2CuTi structure for the parent phase does not satisfy with the mechanical stability criteria. In this work, a new configuration was found by the first-principles calculations. Its total energy is lower than that of the Hg2CuTi structure. Moreover, the elastic constants of this new structure can satisfy the criteria of mechanical stability. This suggests that the newly proposed structure is more likely than Hg2CuTi-type for the parent phase of the Mn2NiGa alloys.

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