Search of stable structures in cation deficient (V,Nb)CoSb half-Heusler alloys by an atomic cluster expansion

2021 ◽  
Author(s):  
Joaquin Miranda ◽  
Thomas Gruhn
Keyword(s):  
Structural Stability ◽  
Cluster Expansion ◽  
Heusler Alloys ◽  
Atomic Cluster ◽  
Wide Range ◽  
Stable Structures ◽  
Expansion Scheme

Using a cluster expansion scheme, we evaluate the structural stability of (V, Nb)CoSb half-Heusler alloys over a wide range of V and Nb concentrations when the alloy is simultaneously subject...

Structural stability, electronic and magnetic behaviour of spin-polarized YCoVZ (Z = Si, Ge) and YCoTiZ (Z = Si, Ge) Heusler alloys

2016 ◽  
Vol 183 ◽  
pp. 524-533 ◽  
Author(s):  
Muhammad Nasir Rasool ◽  
Altaf Hussain ◽  
Athar Javed ◽  
Muhammad Azhar Khan ◽  
F. Iqbal
Keyword(s):  
Structural Stability ◽  
Heusler Alloys ◽  
Magnetic Behaviour ◽  
Spin Polarized

scholarly journals Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

2021 ◽  
Author(s):  
David Peter Kovacs ◽  
Cas van der Oord ◽  
Jiri Kucera ◽  
Alice Allen ◽  
Daniel Cole ◽  
...  
Keyword(s):  
Cluster Expansion ◽  
Organic Molecules ◽  
Force Fields ◽  
Atomic Cluster ◽  
Expansion Force

scholarly journals Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

2021 ◽  
Author(s):  
David Peter Kovacs ◽  
Cas van der Oord ◽  
Jiri Kucera ◽  
Alice Allen ◽  
Daniel Cole ◽  
...  
Keyword(s):  
Cluster Expansion ◽  
Organic Molecules ◽  
Force Fields ◽  
Atomic Cluster ◽  
Expansion Force

scholarly journals Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

2021 ◽  
Author(s):  
David Peter Kovacs ◽  
Cas van der Oord ◽  
Jiri Kucera ◽  
Alice Allen ◽  
Daniel Cole ◽  
...  
Keyword(s):  
Cluster Expansion ◽  
Organic Molecules ◽  
Force Fields ◽  
Atomic Cluster ◽  
Expansion Force

Half-metallic properties in Co2XSn (X = Ti, V and Cr) full-Heusler compound

2019 ◽  
Vol 34 (02) ◽  
pp. 2050028 ◽  
Author(s):  
H. Abbassa ◽  
A. Labdelli ◽  
S. Meskine ◽  
Y. Benaissa Cherif ◽  
A. Boukortt
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Heusler Alloys ◽  
Electronic Band ◽  
Half Metallic ◽  
Lattice Constants ◽  
Half Metal ◽  
Wide Range ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

First-principles calculations based on density functional theory (DFT) confirm the half-metallic ferromagnetism in both [Formula: see text] and [Formula: see text], and the nearly half-metallic ferromagnetism in [Formula: see text] Heusler alloys with the [Formula: see text]-type structure [Formula: see text]. The electronic band structures and density of states (DOS) calculations of the [Formula: see text] and [Formula: see text] compounds show that the spin-up electrons are metallic, whereas the spin-down bands are semiconducting with a gap of 0.47 eV and 0.53 eV, respectively, with 0.21 eV and 0.36 eV as a spin-flip gap, respectively. The [Formula: see text] and [Formula: see text] Heusler were half-metal compounds with magnetic moment of [Formula: see text] and [Formula: see text] at the equilibrium lattice constants [Formula: see text] Å and [Formula: see text] Å, respectively, which agrees with the Slater–Pauling rule, and have 100% polarization for a wide range of lattice parameters. The [Formula: see text] is a nearly half-metal (NHF) compound with magnetic moment of [Formula: see text] and 92.9% polarization at the equilibrium lattice constants [Formula: see text] Å and acquire half-metal behavior under the pressure 16.70 GPa.

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 Monitoring Atomic Cluster Expansion by High-Harmonic Generation

2011 ◽  
Vol 107 (11) ◽  
Author(s):  
Vasily Strelkov ◽  
Ulf Saalmann ◽  
Andreas Becker ◽  
Jan M. Rost
Keyword(s):  
Harmonic Generation ◽  
Cluster Expansion ◽  
High Harmonic ◽  
High Harmonic Generation ◽  
Atomic Cluster

A Theoretical Analysis of Physical Properties and Half-Metallic Stability under Pressure Effect of the ScNiCrZ (Z=Ga, Al, In) Heusler Alloys

SPIN ◽  
2021 ◽  
pp. 2150007
Author(s):  
I. E. Rabah ◽  
H. Rached ◽  
M. Rabah ◽  
D. Rached ◽  
N. Benkhettou
Keyword(s):  
Heusler Alloys ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Half Metallicity ◽  
Half Metallic ◽  
Lattice Constants ◽  
Wide Range ◽  
Quaternary Heusler Alloys ◽  
Lmto Method ◽  
The Stability

The aim purpose of this study is to investigate the structural, elastic, magnetic, electronic properties and half-metallic stability under pressure of ScNiCrZ ([Formula: see text], Ga and In) quaternary Heusler alloys using full-potential linear muffin-tin orbital (FP-LMTO) method within the gradient generalized approximation (GGA) for exchange, and correlation potential. In order to evaluate the stability of our compounds, the formation energy, and elastic constants have been evaluated. The results showed that our compounds have ferromagnetic ground states and are energetically more stable in type-[Formula: see text] configuration. True half-metallic ferromagnetic behavior with 100% spin polarization at Fermi level [Formula: see text] with high Curie temperature [Formula: see text], and very interesting bandgap in the minority spin are obtained for the three alloys. The calculated total magnetic moment [Formula: see text] for all three alloys is consistent with Slater[Formula: see text]Pauling rule. The half-metallicity is maintained over a wide range of lattice constants making these alloys promising for spintronic, and magneto-electronics applications.

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