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• W2058903587 abstract "Ab initio electronic-structure methods are used to study the properties of ${text{Fe}}_{2}{text{P}}_{1ensuremath{-}x}{text{Si}}_{x}$ in ferromagnetic and paramagnetic states. The site preference and lattice relaxation are calculated with the projector augmented wave method as implemented in the Vienna ab initio simulation package. The paramagnetic state is modeled by the disordered local magnetic moment scheme, and the chemical and magnetic disorder is treated using the coherent potential approximation in combination with the exact muffin-tin orbital formalism. The calculated lattice parameters, atomic positions, and magnetic properties are in good agreement with the experimental and other theoretical results. In contrast to the observation, for the ferromagnetic state the body centered orthorhombic structure (bco, space group $Iunderset{̱}{mm2}$) is predicted to have lower energy than the hexagonal structure (hex, space group $Poverline{6}2m$). The zero-point spin fluctuation energy difference is found to be large enough to stabilize the hex phase. For the paramagnetic state, the hex structure is calculated to be the stable phase and the computed total energy versus composition indicates a hex to bco crystallographic phase transition with increasing Si content. The phonon vibrational free energy, estimated from the theoretical equation of state, turns out to stabilize the hexagonal phase, whereas the electronic and magnetic entropies favor the low symmetry orthorhombic structure." @default.
• W2058903587 created "2016-06-24" @default.
• W2058903587 creator A5002029016 @default.
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• W2058903587 creator A5070878271 @default.
• W2058903587 creator A5085569095 @default.
• W2058903587 date "2010-08-05" @default.
• W2058903587 modified "2023-10-11" @default.
• W2058903587 title "<i>Ab initio</i>study of structural and magnetic properties of Si-doped<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>Fe</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mtext>P</mml:mtext></mml:mrow></mml:math>" @default.
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• W2058903587 doi "https://doi.org/10.1103/physrevb.82.085103" @default.
• W2058903587 hasPublicationYear "2010" @default.
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