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The structural optimization of SiNWs and GeNWs has been performed by utilizing the first principles total energy projector-augmented wave method (code VASP) described in detail elsewhere [19-21] [19-21]
The present work gives an accurate remedy for the atomistic calculations of these parameters by utilizing the first principles density functional theory (DFT) for the calculations of the atomic force constants combined with an analytical formulation.
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The thermodynamic model of the Ca Sn system was obtained, utilizing the first-principles total energies and heat capacities calculated from 0 K to the melting points of the major phases.
Full atomistic simulations are implemented using classical MD, utilizing the first-principle-based ReaxFF potential [43, 44], known to provide an accurate account of the chemical/mechanical behavior of carbon nanostructures [21, 45 49].
Even though we utilized the first two principle axes, we tried to go further.
The thermal model is based on the first principles of heat transfer and utilizes the temperature variation laws of material properties.
Here are the first principles.
All DFT calculations in this work are implemented by the DMOL3 code, which utilizes a norm-conserving pseudopotential to perform the first principle quantum mechanical calculations [26].
A principle component analysis was conducted previously by Howard et al. [ 19] on a subset of the cows utilized in the current study and the variance explained by the first principle component was 0.024, which illustrates slight differences across the populations.
Schwarzenegger's ravenous sweet tooth was fueled by the first principle of Carb Backloading: for several hours after low-repetition heavy lifting, the body utilizes carbs to stimulate muscle growth rather than store energy in squishy lumps around the waistline.
The first principle has two sides.
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