نوع مقاله : پژوهشی
نویسندگان
1 گروه فیزیک، دانشکده علوم پایه،دانشگاه پیام نور، تهران، ایران
2 گروه فیزیک، دانشکده علوم، دانشگاه ولی عصر (عج)، رفسنجان، ایران
چکیده
در این تحقیق، خواص ساختاری، الکترونی و مغناطیسی آلیاژهای تمام هویسلر جدید Ir2VZ (Z=Si,Ge,Sn)، با استفاده از بسته نرمافزاری کوانتوم اسپرسو بر پایه نظریه تابعی چگالی مورد مطالعه قرار گرفت. با تعویض موقعیت مکانی اتمها، محاسبات برای دو ساختار فرضی XA و L21 انجام شد. نتایج به دست آمده نشان میدهد که ساختار XAی آلیاژهای مذکور غیرمغناطیسی اما ساختار L21 آنها فریمغناطیس است. با بررسی خواص ساختاری آلیاژهای مذکور، مشاهده شد که آلیاژ Ir2VSi به دلیل دارا بودن پایینترین انرژی بستگی، پایدارتر از دو آلیاژ دیگر است. همچنین، نتایج محاسبات الکترونی نشان میدهد که آلیاژهای Ir2VSi، Ir2VGe و Ir2VSn در ثابت شبکه تعادلی خود به ترتیب نیمفلز، شبه نیمفلز و فلز هستند. بنابراین آلیاژ Ir2VSi دارای قطبش اسپینی 100% در اطراف تراز فرمی است و گشتاور مغناطیسی کل آن (µB/f.u.3) دقیقاً از قانون اسلاتر- پائولی تبعیت میکند.
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