# Computational Materials Science

Computational Materials Science > 1998 > 10 > 1-4 > 148-153

Computational Materials Science > 1998 > 10 > 1-4 > 180-183

Computational Materials Science > 2003 > 27 > 1-2 > 175-180

Computational Materials Science > 2004 > 29 > 2 > 165-178

_{3}(STO), BaTiO

_{3}(BTO), and PbTiO

_{3}(PTO) perovskite crystals with detailed optimization of basis set (BS) are discussed. These are obtained using ab initio Hartree-Fock (HF) and density functional theory (DFT) with Hay-Wadt pseudopotentionals based on localized,...

Computational Materials Science > 2006 > 36 > 4 > 474-479

_{2d}C

_{36}cages are investigated using the semi-empirical AM1 molecular orbital method with full geometric optimization. It is found that most of the converged structures are more stable after the rings are formed. Strain plays an important role in the stability of the fullerene rings. Other factors influencing the stability...

Computational Materials Science > 2006 > 37 > 4 > 483-490

_{32}Zn

_{31}Cr materials where X=S and Te. The electronic properties, atomic and orbital composition of these...

Computational Materials Science > 2006 > 37 > 4 > 613-617

Computational Materials Science > 2007 > 39 > 4 > 803-807

_{3}is presented using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). Results are given for lattice constant, elastic constants and their pressure dependence. Band structure, density of states and pressure coefficients of energy...

Computational Materials Science > 2008 > 41 > 4 > 522-528

Computational Materials Science > 2008 > 42 > 4 > 614-618

_{3}were investigated by the density functional theory. The calculated structural parameters are in agreement with previous calculation and experimental data. The structural stability of BiGaO

_{3}has been confirmed by calculations of the elastic constants. The energy band structure, density of...

Computational Materials Science > 2008 > 43 > 4 > 1022-1026

_{4}P

_{12}is presented, using the full-potential linear muffin–tin orbital (FP-LMTO) method. In this approach the local spin density approximation (LSDA) was used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic...

Computational Materials Science > 2009 > 45 > 2 > 305-309

Computational Materials Science > 2009 > 46 > 2 > 418-424

_{1−}

_{x}Sb

_{x}O

_{2}. The results show that the stability of Sn

_{1−}

_{x}Sb

_{x}O

_{2}in the full range of Sb content points to the probability of a continuous solid solution, where the increasing Sb content leads to volume...

Computational Materials Science > 2009 > 46 > 4 > 881-886

_{3}, SbNSr

_{3}and BiNSr

_{3}compounds. The calculated lattice constants are in good agreement with the available results. The independent elastic constants (C

_{11}, C

_{12}and C

_{44}) and their pressure dependence are calculated...

Computational Materials Science > 2009 > 47 > 2 > 432-438

Computational Materials Science > 2010 > 47 > 3 > 621-624

_{3}C

_{10}N

_{3}monolayer were built following the constraints derived from previous experiments. Conducting and semiconducting monolayer were found after geometry optimization by local density approximation (LDA) in CASTEP. By stacking monolayer with relatively lower energies in AB sequence, different B

_{3}C

_{10}N

_{3}layer structures...

Computational Materials Science > 2010 > 47 > 3 > 752-757

_{3}, LaFe

_{4}P

_{12}and the hypothetical FeP

_{3}compounds are calculated using procrystals as the non-binding references. Spherical integration and Bader analysis are performed to quantify electron transfer...

Computational Materials Science > 2010 > 47 > 4 > 1064-1071

Computational Materials Science > 2010 > 47 > 4 > 1060-1063

Computational Materials Science > 2010 > 47 > 4 > 1016-1022

_{2}and SnO were investigated by the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated structural parameters are in good agreement with previous calculation and experimental data. The energy band structures, density of states and charge densities are...