Abstract:
The structural and magnetic properties of CrSb compounds with NiAs structure have been studied by means of the Korringa–Kohn–Rostoker (KKR) band structure method. An analysis of the structural and magnetic stability has been performed on the basis of total energy calculations for various magnetic states. The magnetic properties at finite temperature have been investigated by means of Monte Carlo simulations on the basis of a classical Heisenberg Hamiltonian and the exchange coupling parameters calculated from first principles. This approach allowed us to determine the critical temperature in good agreement with experiment.
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To get a better understanding of the mutual influence of magnetic and structural properties of CrSb in the NiAs structure, more detailed information about these properties is required. Therefore, we present here the results of the total energy investigations based on the ab initio electronic structure calculations for different magnetic states of the system. We analyze in the present work the influence of the structure parameters on the exchange interactions between the Cr atoms. We present the results of the Monte Carlo simulations using the exchange coupling parameters obtained within the ab initio electronic structure calculations, which give us the Neel temperature as well as the ground state ´ magnetic configuration of the system.
Structural and magnetic properties
As was mentioned above, the results of Abe et al have shown that the magnetic and structural properties of CrSb with NiAs (see figure 1) structure are strongly interrelated. In our present investigations we discuss these properties on the basis of electronic structure calculations. We analyze only the total energy corresponding to T = 0 K instead of the Gibbs free energy relevant for the investigations of finite-temperature properties. The finite-temperature effects are taken into account either considering the random spin (RS) state within the ab initio calculations using the so-called disordered local moment (DLM) approximation [19], or by performing Monte Carlo simulations. The DLM calculations assume a random distribution of ‘up’ and ‘down’ Cr spin magnetic moments treated within the CPA alloy theory [16, 17].
To get a better understanding of the mutual influence of magnetic and structural properties of CrSb in the NiAs structure, more detailed information about these properties is required. Therefore, we present here the results of the total energy investigations based on the ab initio electronic structure calculations for different magnetic states of the system. We analyze in the present work the influence of the structure parameters on the exchange interactions between the Cr atoms. We present the results of the Monte Carlo simulations using the exchange coupling parameters obtained within the ab initio electronic structure calculations, which give us the Neel temperature as well as the ground state ´ magnetic configuration of the system.
Structural and magnetic properties
As was mentioned above, the results of Abe et al have shown that the magnetic and structural properties of CrSb with NiAs (see figure 1) structure are strongly interrelated. In our present investigations we discuss these properties on the basis of electronic structure calculations. We analyze only the total energy corresponding to T = 0 K instead of the Gibbs free energy relevant for the investigations of finite-temperature properties. The finite-temperature effects are taken into account either considering the random spin (RS) state within the ab initio calculations using the so-called disordered local moment (DLM) approximation [19], or by performing Monte Carlo simulations. The DLM calculations assume a random distribution of ‘up’ and ‘down’ Cr spin magnetic moments treated within the CPA alloy theory [16, 17].
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