Khandy Shakeel Ahmad, Islam Ishtihadah, Gupta Dinesh C, Khenata Rabah, Laref A
Department of Physics, Islamic University of Science and Techonology, Awantipora, Jammu and Kashmir, 192122, India.
Department of Physics, Jamia Millia Islamia New Delhi, New Delhi, 110025, India.
Sci Rep. 2019 Feb 6;9(1):1475. doi: 10.1038/s41598-018-37740-y.
The structural and mechanical stability of FeTaAl and FeTaGa alloys along with the electronic properties are explored with the help of density functional theory. On applying different approximations, the enhancement of semiconducting gap follows the trend as GGA < mBJ < GGA + U. The maximum forbidden gaps observed by GGA + U method are E = 1.80 eV for FeTaAl and 1.30 eV for FeTaGa. The elastic parameters are simulated to determine the strength and ductile nature of these materials. The phonon calculations determine the dynamical stability of all these materials because of the absence of any negative frequencies. Basic understandings of structural, elastic, mechanical and phonon properties of these alloys are studied first time in this report.
借助密度泛函理论探究了FeTaAl和FeTaGa合金的结构、力学稳定性以及电子性质。应用不同近似方法时，半导体能隙的增强遵循GGA < mBJ < GGA + U的趋势。GGA + U方法观测到的最大禁带宽度，FeTaAl为E = 1.80 eV，FeTaGa为1.30 eV。模拟弹性参数以确定这些材料的强度和韧性。声子计算确定了所有这些材料的动力学稳定性，因为不存在任何负频率。本报告首次研究了这些合金的结构、弹性、力学和声子性质的基本情况。
