Geodesic
Investigations of properties of Fe-Ga alloys from {\it ab initio} calculations
Čelâbinskij fiziko-matematičeskij žurnal, Tome 2 (2017) no. 2, pp. 231-240

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In this paper the results of a study of crystal structure and magnetic properties of Fe$_{1-x}$Ga$_x$ ($x = 0.0$–$0.30$) alloys obtained using the density functional theory, taking into account the various approximations of the exchange-correlation energy are presented. Based on calculations of equilibrium energy for the phases A2, D0$_3$, and L1$_2$ the phase diagram of the alloys Fe$_{1-x}$Ga$_x$ is constructed. It was shown, that on this diagram the sequences of the phase transitions for 0.25 and 0.27 Ga concentration allows us to describe experimentally observed sequences of phase transitions.
Keywords: Fe-Ga alloys, density functional theory, exchange-correlation potential, crystal structure. 
@article{CHFMJ_2017_2_2_a7,
     author = {M. V. Matyunina and M. A. Zagrebin and V. V. Sokolovskiy and V. D. Buchel'nikov},
     title = {Investigations of properties of {Fe-Ga} alloys from {\it ab initio} calculations},
     journal = {\v{C}el\^abinskij fiziko-matemati\v{c}eskij \v{z}urnal},
     pages = {231--240},
     publisher = {mathdoc},
     volume = {2},
     number = {2},
     year = {2017},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/CHFMJ_2017_2_2_a7/}
}
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M. V. Matyunina; M. A. Zagrebin; V. V. Sokolovskiy; V. D. Buchel'nikov. Investigations of properties of Fe-Ga alloys from {\it ab initio} calculations. Čelâbinskij fiziko-matematičeskij žurnal, Tome 2 (2017) no. 2, pp. 231-240. http://geodesic.mathdoc.fr/item/CHFMJ_2017_2_2_a7/