ویژگی نیمه فلزی، رفتار اپتیکی و پایداری ترمودینامیکی سطوح فیلم[001] آلیاژهای نیمه هویسلری (XVSi(X=Co, Rh

نویسندگان

دانشگاه آزاد

چکیده
بر مبنای نظریه­ی تابعی چگالی و تقریب GGA، با اعمال پتانسیل بهبود یافته­ TB-mbJ خواص ساختاری، الکترونی، اپتیکی و پایداری ترمودینامیکی ترکیب­های نیم­هویسلریXVSi(X=Co, Rh) و فیلم­های]001 [ آن­ها مورد مطالعه قرار­گرفت. این دو ترکیب هویسلری با بروز رفتار نیمه رسانایی غیر­مغناطیسی در ساختار مکعبی نوع MgAgAs-با گروه فضایی F4-3m پایدار می­باشند. به واسطه­ی دریافت پاسخ­های خوب قسمت­های حقیقی و موهومی تابع دی­الکتریک برای CoVSi و RhVSi در محدوده­ی طیف مرئی و پایین بودن تابع اتلاف الکترونی، این دو هویسلر برای کاربردهای اپتیکی در این محدوده­ی انرژی مناسب خواهند بود. بررسی نمودار پایداری فازی فیلم­های]001 [این ترکیب­ها نشان داد که هر 6 پایانش ممکن به لحاظ ترمودینامیکی پایدار خواهند بود. ساختار الکترونی این فیلم­ها نشان دهنده­ی ظهور رفتار نیمه فلزی مغناطیسی فقط برای دو پایانش]001 V-Si:CoVSi [و ]001 V-Si:RhVSi [می­باشند. پاسخ­های تابع دی الکتریک و نیز طیف جذب این دو پایانش شبیه به حالت بالکی است اما با شدت کمتر، در حالیکه اتلاف الکترون در این دو فیلم نسبت به بالک افزایش یافته است.

کلیدواژه‌ها


عنوان مقاله English

Half-metallic properties, optical behavior and thermodynamic stability of film surfaces [001] XVSi (X = Co, Rh) half-Heusler alloys.

نویسندگان English

Arash Boochani
Maliheh Amiri
Islamic Azad University
چکیده English

Based on the density functional theory and the GGA approximation, by applying the improved potential of TB-mbJ the structural, electronic, optical, and thermodynamic properties of the XVSi semiconductor compounds (X = Co, Rh) and its [001] films Were studied. These two heusler compounds with the non-magnetic semiconductor behavior are stable in the MgAgAs-type cubic structure with F4-3m space group. Due to the good responses of the real and imaginary parts of the dielectric function for CoVSi and RhVSi in the visible spectrum range and the low electronic loss function, these two heuslers will be suitable for optical applications in this energy range. An examination of the stability phase diagram of [001] films showed that all 6 of its possible terminations would be thermodynamically stable. The electronic structure of these films indicates the emergence of half-metallic magnetic behavior only for two terms of V-Si: CoVSi [001] and V-Si: RhVSi[001]. The responses of the dielectric function, as well as the absorption spectra of the two terms, are similar to those of the Bulk state, but with less intensity, while the electron loss in these two films is greater than that of the Bulk.

کلیدواژه‌ها English

density functional theory
Heusler compounds
thin films
Thermodynamic stability
Dielectric function
Phase diagram
Electronic properties
XVSi (X = Co
Rh)
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