کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1522134 | 995306 | 2014 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles studies of the superconductivity and vibrational properties of transition-metal nitrides TMN (TMÂ =Â Ti, V, and Cr)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The present paper reports the structural, electronic, phonon and thermodynamical properties of some transition-metal nitrides (TMN: TiN, VN and CrN) by means of first-principles calculations. The computed equilibrium lattice constant and bulk modulus agree well with the available experimental and theoretical data. The electronic band structure and density of states calculations show metallic nature. The phonon frequencies are positive throughout the Brillouin zone for these compounds in rocksalt structure indicating dynamical stability. The calculated electron-phonon coupling constant λ and superconducting transition temperature agree reasonably well with the available experimental data. These compounds behave as a conventional phonon-mediated superconductor. Within the GGA and quasi-harmonic approximation, thermodynamical properties are also investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 143, Issue 2, 15 January 2014, Pages 503-513
Journal: Materials Chemistry and Physics - Volume 143, Issue 2, 15 January 2014, Pages 503-513
نویسندگان
Sanjeev K. Gupta, Sanjay D. Gupta, Himadri R. Soni, Venu Mankad, Prafulla K. Jha,