Pressure Effect of the Vibrational and Thermodynamic Properties of Chalcopyrite-Type Compound AgGaS2: A First-Principles Investigation
نویسندگان
چکیده
منابع مشابه
the investigation of the relationship between type a and type b personalities and quality of translation
چکیده ندارد.
investigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولVibrational and thermodynamic properties of β-HMX: a first-principles investigation.
Thermodynamic properties of β-HMX crystal are investigated using the quasi-harmonic approximation and density functional theory within the local density approximation (LDA), generalized gradient approximation (GGA), and GGA + empirical van der Waals (vdW) correction. It is found that GGA well describes the thermal expansion coefficient and heat capacity but fails to produce correct bulk modulus...
متن کاملElectronic, elastic, vibrational, and thermodynamic properties of type-VIII clathrates Ba8Ga16Sn30 and Ba8Al16Sn30 by first principles
We present the results of studying electronic, elastic, vibrational, and thermodynamic properties of type-VIII clathrates Ba 8 Ga 16 Sn 30 Ba 8 Al 16 Sn 30 calculated from a first-principles approach. The calculations utilize the generalized gradient approximation to density functional theory. The results indicate that the Ba 8 Ga 16 Sn 30 and Ba 8 Al 16 Sn 30 are indirect semiconductors with f...
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ژورنال
عنوان ژورنال: Materials
سال: 2018
ISSN: 1996-1944
DOI: 10.3390/ma11122370