H. Ebert

Finite-temperature magnetism of FeRh compounds

The temperature dependent stability of the magnetic phases of FeRh were investigated by means of total energy calculations with magnetic disorder treated within the uncompensated disordered local moment approach. In addition, Monte Carlo simulations based on the extended Heisenberg model have been performed, using exchange coupling parameters obtained from first principles. The crucial role and interplay of two factors in the metamagnetic transition in FeRh has been revealed, namely the dependence of the Fe-Fe exchange coupling parameters on the temperature-governed degree of magnetic disorder in the system and the stabilizing nature of the induced magnetic moment on Rh-sites. An important observation is the temperature dependence of these two competing factors.

Pressure-induced bcc to hcp transition in Fe: Magnetism-driven structure transformation

The pressure induced bcc to hcp transition in Fe has been investigated via ab-initio electronic structure calculations. It is found by the disordered local moment (DLM) calculations that the temperature induced spin fluctuations result in the decrease of the energy of Burgers type lattice distortions and softening of the transverse

Electronic structure and magnetic properties of CrSb2 and FeSb2 investigated via ab initio calculations

N

Composition-dependent magnetic response properties of Mn1−xFexGe alloys

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Electronic and magnetic properties of 2H-NbS2 intercalated by 3d transition metals

TA_1

Electronic and magnetic properties of the 2H-NbS

phonon mode with

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[bar{1}10]

intercalated by 3d transition metal atoms

polarization. As a consequence, spin disorder in an system leads to the increase of the amplitude of atomic displacements. On the other hand, the exchange coupling parameters obtained in our calculations strongly decrease at large amplitude of lattice distortions. This results in a mutual interrelation of structural and magnetic degrees of freedom leading to the instability of the bcc structure under pressure at finite temperature.

Preparation, Crystal Structure, Properties, and Electronic Band Structure of TlTaSe3

The electronic structure and magnetic properties of CrSb

Exploring the XPS limit in soft and hard x-ray angle-resolved photoemission using a temperature-dependent one-step theory

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