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Simple rules for the understanding of Heusler compounds
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TLDR
Heusler compounds as discussed by the authors are a remarkable class of intermetallic materials with 1:1:1 or 2:1-1 composition comprising more than 1500 members, and their properties can easily be predicted by the valence electron count.About:
This article is published in Progress in Solid State Chemistry.The article was published on 2011-05-01. It has received 1675 citations till now. The article focuses on the topics: Heusler compound.read more
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On the characterisation of antisite defects and ordering in off-stoichiometric Fe 2 VAl-based Heusler compounds by X-ray anomalous diffraction
TL;DR: In this article, anomalous scattering and neutron diffraction were successfully combined with differential scanning calorimetry to highlight the order-disorder transitions in Fe2VAl-based compounds.
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Structural, half-metallic magnetism and elastic properties of the KMnQ2 (Q=O, S, Se, Te) chalcogenides from first-principles calculations
TL;DR: In this paper, the structural, electronic, magnetic and elastic properties of the ternary chalcogenides KMnQ2 (Q=O, S, Se, Te) were investigated by means of spin-polarized density functional theory calculations.
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Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry
G. Jeffrey Snyder,Enoch Quayson +1 more
TL;DR: In this article , two conduction bands with very different effective masses are converged at the X point in the half-Heusler Brillouin zone for thermoelectric enhancement.
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Prediction of metallic and half-metallic structure and elastic properties of Fe 2 Ti 1-x Mn x Al Heusler alloys
P.O. Adebambo,P.O. Adebambo,B.I. Adetunji,B.I. Adetunji,Joseph A. Olowofela,James A. Oguntuase,Gboyega A. Adebayo,Gboyega A. Adebayo +7 more
TL;DR: In this article, structural and elastic properties of Fe 2 Ti 1 − x Mn x Al Heusler alloys were carried out using density functional theory within the generalized gradient approximations.
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Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3$d$ and 4$d$ elements.
Srikrishna Ghosh,Subhradip Ghosh +1 more
TL;DR: In this paper, the authors extensively study ternary Heusler compounds having the chemical formula X$_2$X$^prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$ transition metals.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
TL;DR: For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density functional solutions do not.
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Giant magnetoresistance of (001)Fe/(001)Cr magnetic superlattices.
Mario Norberto Baibich,J. M. Broto,Albert Fert,F. Nguyen Van Dau,Frédéric Petroff,P. Etienne,G. Creuzet,A. Friederich,Jean Chazelas +8 more
TL;DR: This work ascribes this giant magnetoresistance of (001)Fe/(001)Cr superlattices prepared by molecularbeam epitaxy to spin-dependent transmission of the conduction electrons between Fe layers through Cr layers.
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