# Computational Materials Science

Computational Materials Science > 2015 > 96 > PA > 108-116

Computational Materials Science > 2015 > 96 > PA > 10-19

Computational Materials Science > 2015 > 96 > PA > 327-335

Computational Materials Science > 2015 > 96 > PA > 256-262

_{4}N(001)/Si and Fe

_{4}N(111)/graphene bilayers. For Fe

_{4}N/Si bilayers, the strong interfacial bonding reduces the Fe

_{4}N magnetic moment, but induces the spin polarization in Si with a magnetic moment of −0.06μ

_{В}for Si located at the bottom of interfacial Fe

^{I}atom. For Fe

_{4}N/graphene bilayers,...

Computational Materials Science > 2015 > 96 > PA > 178-184

Computational Materials Science > 2015 > 96 > PA > 102-107

Computational Materials Science > 2015 > 96 > PA > 1-9

_{1−}

_{x}Zn

_{x})

_{2}(OH)

_{2}CO

_{3}(x=0, 1/8, 2/8, 3/8 and 4/8) crystals usually as Cu/ZnO catalyst precursor for methanol synthesis. The calculation results show that (Cu

_{6/8}Zn

_{2/8})

_{2}(OH)

_{2}CO

_{3}, exhibiting the weakest Jahn–Teller distortion, is the most stable structure in thermodynamics due to the lowest...

Computational Materials Science > 2015 > 96 > PA > 360-364

Computational Materials Science > 2015 > 96 > PA > 284-289

Computational Materials Science > 2015 > 96 > PA > 300-305

Computational Materials Science > 2015 > 96 > PA > 306-311

Computational Materials Science > 2015 > 96 > PA > 365-373

Computational Materials Science > 2015 > 96 > PA > 63-68

Computational Materials Science > 2015 > 96 > PA > 342-347

_{2}Te

_{3}(α-Sb

_{2}Te

_{3}) are investigated by the generalized gradient approximation (GGA) with the PBESOL exchange–correlation functional in the framework of density-functional theory. The calculated lattice parameters of Sb

_{2}Te

_{3}at the ground state are in good agreement with the available experimental...

Computational Materials Science > 2015 > 96 > PA > 20-27

Computational Materials Science > 2015 > 96 > PA > 72-80

Computational Materials Science > 2015 > 96 > PA > 140-145

_{3}N

_{2}was conducted using first-principles calculations. These calculations are based on density functional theory and were performed using the local density approximation and generalized gradient approximation. The structural instabilities were investigated by computing the phonon...

Computational Materials Science > 2015 > 96 > PA > 159-164

_{23}C

_{6}, (M=V, Cr, Mn, Fe, Co, Ni) and the solubility of d-impurities (Fe, Co, Ni, W) in Cr

_{23}C

_{6}, which is the most prevalent carbide in chromium steels. Our results correctly predict the relative stability of binary carbides, among which the most stable compounds are V

_{23}C

_{6}, Cr

_{23}C

_{6}and Mn

_{23}C

_{6}. Stability of the M

_{23}C

_{6}and MC carbides...

Computational Materials Science > 2015 > 96 > PA > 69-71