بررسی خواص الاستیکی و پیزوالکتریکی SrHfO3و اثر تنش تک‌محور بر خواص پیزوالکتریکی آن: بررسی ابتدا به ساکن

نوع مقاله : مقاله پژوهشی

نویسندگان

1 دانشگاه صنعتی مالک اشتر

2 دانشگاه فرهنگیان اصفهان

چکیده

ر این مقاله از محاسبات اصول اولیه در چارچوب نظریۀ‌ تابعی چگالی و نظریۀ‌ اختلالی تابعی چگالی، برای بررسی خواص الاستیکی و پیزوالکتریکی حالت پایۀ ترکیب فرضیSrHfO3  درساختار چهارکنجی با گروه فضایی P4mmاستفاده شد. برای پی بردن به ماهیت فروالکتریکی ماده در مقیاس اتمی، قطبش و تانسور بارهای مؤثر بورن محاسبه شدند. نتایج نشان می‌دهد که بار مؤثر بورن اتم‌های Hf و O بسیار بزرگ‌تر از مقادیر معمولی یونی است که نشان‌دهندۀ‌ پیوند قوی میان اتم‌های O  و Hf است. محاسبۀ انرژی تشکیل نشان داد که این ترکیب در صورت شکل‌گیری، به عناصر سازنده تجزیه نمی‌شود. مقادیر غیرصفر و قابل‌توجه تانسور پیزوالکتریک نشان‌دهندۀ‌ وجود پیزوالکتریسیته در این ترکیب است. اثر تنش تک‌محور در امتداد محور c بلورشناسی بر روی قطبش، بارهای مؤثر بورن و ضرایب تنش و کرنش پیزوالکتریک این ترکیب نیز بررسی شد. مقدار قطبش با افزایش تنش تک‌محور از مقادیر منفی به مقادیر مثبت افزایش می‌یابد. این تغییرات نشان می‌دهند که تنش کششی، فروالکتریسیتۀ ترکیب را افزایش می‌دهد، در حالی که تنش فشاری می‌تواند منجر به حذف فروالکتریسیتۀ ترکیب شود. بررسی وابستگی ضرایب تنش و کرنش پیزوالکتریک به تنش تک‌محور نشان می‌دهد که با استفاده از تنش می‌توان کیفیت پیزوالکتریسیتۀ ترکیب را بهبود بخشید. این نتایج می‌تواند در حوزۀ‌ مواد جدید پیزوالکتریک بدون سرب حائز اهمیت باشد.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

The Investigation of the Elastic and Piezoelectric Properties of SrHfO3 and the Effect of Uniaxial Stress on its Piezoelectric Properties: an ab initio study

نویسندگان [English]

  • Hossein Shahmirzaee 1
  • Majid Afshari 2
1 Assistant Professor, Malek-Ashtar University of Technology
2 Assistant Professor, Farhangian University, Isfahan
چکیده [English]

The basic principles of calculations in the framework of density functional theory and density functional perturbation theory were used to investigate the elastic and piezoelectric properties of hypothetical SrHfO3 compound in tetragonal structure with P4mm space group. Polarization and Born effective charges tensor were calculated to investigate the nature of ferro-electricity of this system in an atomic scale. Our results show that Born effective charges of both Hf and O atoms are much larger than their anticipated nominal charges which show a strong bonding between Hf and O atoms. Formation energy calculation revealed that the compound will be stable, if it is synthesized and would not decompose to its ingredients. Non-vanishing and significant calculated piezoelectric constants imply system piezoelectricity. The effect of uniaxial stress along the c-axis on polarization, Born effective charges and piezoelectric stress and strain coefficients were also investigated. We found that the polarization increases as the uniaxial stress goes from negative to positive. These changes suggest that the uniaxial tensile stress could raise the ferro-electricity, while the uniaxial compressive stress would cancel it. We also found that the piezoelectricity of this system could be improved by applying stress. These results could be significant in the field of lead free piezoelectric materials.

کلیدواژه‌ها [English]

  • elastic properties
  • piezoelectric properties
  • density functional perturbation theory
  • lead free piezoelectric materials
  • ferroelectric

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