Prediction of elastic properties of TiSe2 nanosheet under external electric using density functional theory
کد مقاله : 1109-PHYSCHEM20
1رضا انصاری خلخالی *، ایوب شاه نظری، 2منصور درویزه، 3سعید روحی گرکرودی
1دانشیار / دانشگاه گیلان
2استاد / دانشگاه گیلان
3دانشگاه آزاد اسلامی واحد لنگرود
چکیده مقاله:
In this present investigation, density functional theory is used to study the elastic properties of titanium diselenide (TiSe2) located in the uniform external electrical field. At the first step, the unit cell of the TiSe2 is optimized using the SIESTA software to obtain the equilibrated dimensions of the unit cell, bond length and bond angle. Then, using the concept of strain energy against the uniaxial and biaxial strain in the harmonic region, Young's and bulk modulus of the TiSe2 nanosheet in the external electrical field are computed. For this objective, density functional theory calculations are employed based on the generalized gradient approximation (GGA) with the Perdew− Burke−Ernzerhof (PBE) flavor. It is found that the both Young's modulus and bulk modulus of the TiSe2 nanosheet increase by increasing the applied external electric field.
کلیدواژه ها:
Density functional theory; Titanium diselenide; Young's modulus; Bulk modulus
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