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Itinerant metamagnetism in YCO2
Karlheinz Schwarz,Peter Mohn +1 more
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In this article, a fixed spin-moment (FSM) method, which allows one to calculate the total energy as an explicit function of the magnetisation, is introduced.Abstract:
The cubic Laves phase of YCo2 is near a transition from a paramagnetic to a magnetically ordered state. Self-consistent energy-band calculations yield the total energy and the magnetic moment as functions of volume. The new fixed spin-moment (FSM) method, which allows one to calculate the total energy as an explicit function of the magnetisation, is introduced. At the theoretical equilibrium volume YCo2 is found to be a strongly enhanced Pauli paramagnet, but at a slightly larger lattice constant a metamagnetic transition seems possible. Its occurrence can be understood on the basis of a double minimum in the total energy obtained from the present FSM calculations, which lead to an estimated critical field of about 350 T. In the magnetic state the Y moment is coupled antiferromagnetically to the Co moment.read more
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WIEN2k: An APW+lo program for calculating the properties of solids
Peter Blaha,Karlheinz Schwarz,Fabien Tran,Robert Laskowski,Georg K. H. Madsen,Laurence D. Marks +5 more
TL;DR: The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory, and the various options, properties, and available approximations for the exchange-correlation functional are mentioned.
Journal ArticleDOI
Constrained density functional theory.
Journal ArticleDOI
Itinerant electron metamagnetism in YCo2
Tsuneaki Goto,Kazuaki Fukamichi,Kazuaki Fukamichi,Toshiro Sakakibara,Hiroyuki Komatsu,Hiroyuki Komatsu +5 more
TL;DR: The magnetization measurement of an exchange-enhanced Pauli paramagnet YCo2 has been made at 10 K in pulsed ultra-high magnetic fields up to 94 T to examine the existence of itinerant electron metamagnetism as discussed by the authors.
Journal ArticleDOI
Density Functional Studies of Multiferroic Magnetoelectrics
TL;DR: In this article, it was shown that the transition metal d electrons essential for magnetism reduce the tendency for off-center ferroelectric distortion, and that an additional electronic or structural driving force must be present for ferromagnetism and electric polarization to occur simultaneously.
References
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Journal ArticleDOI
A local exchange-correlation potential for the spin polarized case: I
U von Barth,L Hedin +1 more
TL;DR: In this article, a spin dependent one-electron potential pertinent to ground state properties is obtained from calculations of the total energy per electron made with a 'bubble' (or random phase) type of dielectric function.
Journal ArticleDOI
Cohesive properties of metallic compounds: Augmented-spherical-wave calculations
TL;DR: In this article, a conceptual model and a calculational procedure for the study of the electronic structure of metallic compounds are presented, which consists of spherical atoms compressed into finite volumes appropriate to the solid.
Journal ArticleDOI
Collective electron metamagnetism
E. P. Wohlfarth,P. Rhodes +1 more
TL;DR: In this article, it was shown that it is possible to render certain paramagnetic substances ferromagnetic by the application and subsequent removal of sufficiently strong magnetic fields, and the conditions for this effect to occur are discussed and illustrated with particular reference to palladium.
Journal ArticleDOI
First order transitions in ACo 2 compounds
TL;DR: In this article, the Stoner theory is used to relate the behaviour of B to the existence of a maximum in the susceptibility of YCo2 as a function of temperature, where the applied field is the molecular field due to Gd moments and the magnetization of GdxY1-xCo2 is discussed from this point of view.
Journal ArticleDOI
Itinerant ferromagnetism in fcc cobalt
TL;DR: In this article, the ground-state properties of ferromagnetic fcc Co have been calculated in the local spin-density approximation for exchange and correlation, and large magnetic effects on the lattice constant and bulk modulus are found.
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