# Computational Materials Science

Computational Materials Science > 2013 > 74 > Complete > 143-147

Computational Materials Science > 2013 > 74 > Complete > 65-74

Computational Materials Science > 2013 > 74 > Complete > 75-85

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Computational Materials Science > 2013 > 74 > Complete > 114-118

_{1−}

_{x}Fe

_{x}O

_{2}(x=0.125 and 0.06) with and without oxygen vacancies by full potential linear augmented plane wave method (FPLAPW) based on density functional theory (DFT). An on-site Coulomb correction to the standard generalized gradient approximation (GGA) is used to describe exact exchange–correlation...

Computational Materials Science > 2013 > 74 > Complete > 124-128

Computational Materials Science > 2013 > 74 > Complete > 1-11

Computational Materials Science > 2013 > 74 > Complete > 33-39

_{4}), which has piqued experimental and theoretical interest in recent years due to its photo-active nature. In particular, the effect of using PBEsol and HSE06–PBEsol functional, as corrected for the solid state, is gauged upon the predictive performance for...

Computational Materials Science > 2013 > 74 > Complete > 23-26

Computational Materials Science > 2013 > 74 > Complete > 12-16

_{2}by computer simulation. First-principles potential of the Buckingham type has been used in calculations. The investigation of the lattice dynamics in defective crystal is performed using the phonon local density of states. The calculation of the densities of states is facilitated...

Computational Materials Science > 2013 > 74 > Complete > 119-123

_{2}GeC are reported by first-principles DFT calculations. The bulk modulus, Debye temperature, and specific heats, and thermal expansion coefficient are successfully obtained through the quasi-harmonic Debye model in the temperature range from 0 to 1200K. The calculated results have been compared with available data...

Computational Materials Science > 2013 > 74 > Complete > 138-142

Computational Materials Science > 2013 > 74 > Complete > 27-32

^{−3}to 8.0×10

^{−4}nm/step were used. In this work, a slower displacement rate (1.4×10

^{−5}nm/step) was used to investigate deformation behavior of CNTs under tensile loading. Interesting findings were obtained. For the armchair CNT, during...

Computational Materials Science > 2013 > 74 > Complete > 50-54

^{3−}charged vacancy...