scholarly journals Исследование структуры и магнитных свойств сплавов Fe-=SUB=-8-=/SUB=-Rh-=SUB=-8-x-=/SUB=-Z-=SUB=-x-=/SUB=- (Z=Mn, Pt, Co; x=1, 2 и 3) первопринципными методами

2018 ◽  
Vol 60 (6) ◽  
pp. 1122
Author(s):  
О.О. Павлухина ◽  
В.В. Соколовский ◽  
В.Д. Бучельников ◽  
М.А. Загребин
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Magnetic Moments ◽  
Magnetic Ordering ◽  
Lattice Parameter ◽  
Lattice Parameters ◽  
The Third ◽  
Equilibrium Lattice Parameter

AbstractThe results of first-principles studies of the structure and magnetic properties of Fe–Rh–Z alloys conducted using the VASP package are reported. The magnetic moments and lattice parameters are determined, and the possibility of existence of stable tetragonal distortions in Fe–Rh–Z alloys with various magnetic configurations set by the level of doping with Mn, Pt, and Co is examined. It is demonstrated that the equilibrium lattice parameter and the type of magnetic ordering change with the concentration of the third element.

scholarly journals Lattice Parameters, Electronic, and Magnetic Properties of Cubic Perovskite Oxides ARuO3 (A=Sr, Rb): A First‑Principles Study

2021 ◽  
Vol 31 (6) ◽  
pp. 335-340
Author(s):  
Ahmed Memdouh Younsi ◽  
Lakhdar Gacem ◽  
Mohamed Toufik Soltani
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Lattice Parameter ◽  
Lattice Parameters ◽  
Electronic And Magnetic Properties ◽  
Symmetry Classes ◽  
The Family ◽  
Ferromagnetic Ground State ◽  
Parameter Values

Trioxides of rubidium, strontium, and ruthenium belong to the family of alkali and alkaline earth ruthenates. SrRuO3 crystallizes in various symmetry classes—orthorhombic, tetragonal, or cubic—whereas RbRuO3 is perovskite (cubic) structured and crystallizes only in the cubic space group Pm3¯¯¯m(No. 221). In this study, we investigated the structural stability as well as the electronic and magnetic properties of two cubic perovskites SrRuO3 and RbRuO3. We established the corresponding lattice parameters, magnetic moments, density of states (DOS), and band structures using ab‑initio density‑functional theory (DFT). Both compounds exhibited a metallic ferromagnetic ground state with lattice parameter values between 3.83 and 3.96 Å; RbRuO3 had magnetic moments between 0.29 and 0.34 µBwhereas SrRuO3 had magnetic moments between 1.33 and 1.66 µB. This study paves way for further RbRuO3 research.

The Supercell Scaling Investigation of Magnetic Properties in Ni-Mn-X (X=Ga, In, Sn, Sb) Heusler Alloys by Means of First-principles Methods

2013 ◽  
Vol 1581 ◽  
Author(s):  
Vasiliy Buchelnikov ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
Sergey Taskaev ◽  
Vladimir Khovaylo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Spin Polarized ◽  
Equilibrium Lattice Parameter ◽  
Quantum Espresso ◽  
Exchange Parameters

ABSTRACTIn this work we study the influence of supercell scaling on magnetic properties in Ni-Mn-X-Z alloys by means of ab initio calculations with the help of Quantum Espresso PWSCF package and the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code based on DFT approximation. It is shown that the supercell calculations for the equilibrium lattice parameter are coincided with the calculations for simple primitive lattice. The exchange parameters for Ni-Mn-X alloys obtained from supercell calculations are large than calculated for simple primitive lattice.

A New Titanium-Based Heusler Alloy

2013 ◽  
Vol 380-384 ◽  
pp. 4276-4279
Author(s):  
Lei Feng ◽  
Fei Wang ◽  
Ju Gao ◽  
Yu Gang Fan ◽  
Xue Nan Deng
Keyword(s):  
Magnetic Moment ◽  
First Principles ◽  
Magnetic Moments ◽  
Geometry Optimization ◽  
Functional Materials ◽  
Alloy System ◽  
Lattice Parameter ◽  
Space Structure ◽  
First Principles Calculations ◽  
Equilibrium Lattice Parameter

TheHeusleralloy system is a rich source of functional materials. We studied the ternary alloyTi2NiSbby first-principles calculations to explore for new functional alloy. We performed geometry optimization for the alloy withHg2CuTi-typestructure and the obtained equilibrium lattice parameter isa0=6.21Å. The magnetic moments of atomNiis 0.22μBin one cell. The alloy is a ferromagnet. The little magnetic moment of atomNicomes from the characteristic spatial occupation of the atoms in the space structure of the alloy.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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.

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.

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.

The effect of Ru on Ti50Pd50 high temperature shape memory alloy: a first-principles study

MRS Advances ◽  
2019 ◽  
Vol 4 (44-45) ◽  
pp. 2419-2429 ◽  
Author(s):  
R. G. Diale ◽  
R. Modiba ◽  
P. E. Ngoepe ◽  
H. R. Chauke
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Lattice Parameter ◽  
Heat Of Formation ◽  
Partial Substitution ◽  
Martensitic Transformation Temperature ◽  
Functional Theory ◽  
Equilibrium Lattice Parameter ◽  
Strengthening Element ◽  
The Stability

ABSTRACTThe stability of the Ti50Pd50-xRux alloy was investigated using first-principles density functional theory within the plane-wave pseudopotential method. Firstly, the Ti50Pd50 gave equilibrium lattice parameter and lowest heats of formation in better agreement with experimental data to within 3%. The heat of formation decreases with an increase in Ru concentration, consistent with the trend of the density of states which is lowered at the Fermi level as Ru content is increased which suggests stability. It was also found that from the calculated elastic constants the structures showed positive shear modulus above 20 at. % Ru, condition of stability. Furthermore, the addition of Ru was found to strengthen the Ti50Pd50-xRux system at higher concentrations. The thermal coefficients of linear expansion for the Ti50Pd31.25Ru18. 75 are higher at low temperature, and that the TiPd-Ru system tends to expand more at low content of 18.75 at. % Ru than at higher content. Partial substitution of Pd with Ru was found more effective as a strengthening element and may enhance the martensitic transformation temperature of the Ti50Pd50 alloy.

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.

The First Principle Studies on the Ferromagnetic Shape Memory Effect of Ni2YIn(Y=Fe, Co) Heusler Alloys

2017 ◽  
Vol 727 ◽  
pp. 185-190 ◽  
Author(s):  
Zhi Ren ◽  
Jian Jiao ◽  
Yang Liu ◽  
Jing Jiang Song ◽  
Xiao Hong Zhang ◽  
...  
Keyword(s):  
Shape Memory ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Ferromagnetic Shape Memory Alloys ◽  
Energy Principle ◽  
Equilibrium Lattice Parameter ◽  
Ferromagnetic Shape Memory ◽  
Least Energy ◽  
Co Alloys

The atom occupied sites, structures, tetragonal transformation and magnetic properties are studied by the first principles calculations. From least energy principle, the calculated equilibrium lattice parameter is 6.03 Å and 6.00 Å for Cu2MnAl type Ni2YIn (Y=Fe, Co) alloys, respectively. The Ni2YIn (Y=Fe, Co) alloys show steady martensitic phases at c/a=1.29 and c/a=1.36 based on the EBP’s method. Ni atoms and Y (Y=Fe, Co) contribute to the total magnetic moments, and keep parallel aligned in martensitic and austenitic phases. The Ni2YIn (Y=Fe, Co) alloys are the candidates for Ferromagnetic Shape Memory Alloys.

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