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تسجيل مستخدم جديدOrigin of anomalous breakdown of Blochs rule in the Mott-Hubbard insulator MnTe$_2$
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We reinvestigate the pressure dependence of the crystal structure and antiferromagnetic phase transition in MnTe$_2$ by the rigorous and reliable tool of high pressure neutron powder diffraction. First-principles density functional theory calculations are carried out in order to gain microscopic insight. The measured Neel temperature of MnTe$_2$ is found to show unusually large pressure dependence of $12$ K GPa$^{-1}$. This gives rise to large violation of Blochs rule given by $alpha=frac{dlog T_N}{dlog V}=-frac{10}{3} approx -3.3$, to a $alpha$ value of -6.0 $pm$ 0.1 for MnTe$_2$. The ab-initio calculation of the electronic structure and the magnetic exchange interactions in MnTe$_2$, for the measured crystal structures at different pressures, gives the pressure dependence of the Neel temperature, $alpha$ to be -5.61, in close agreement with experimental finding. The microscopic origin of this behavior turns to be dictated by the distance dependence of the cation-anion hopping interaction strength.
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