Density functional theory and multiscale materials modeling Swapan K. Ghosh OriginalPaper Pages: 3 - 12
Realization of prediction of materials properties byab initio computer simulation Yoshiyuki Kawazoe OriginalPaper Pages: 13 - 17
Third-generation muffin—tin orbitals O. K. AndersenT. Saha-DasguptaS. Ezhov OriginalPaper Pages: 19 - 26
Tight-binding model for carbon from the third-generation LMTO method: A study of transferability D. Nguyen-ManhT. Saha-DasguptaO. K. Andersen OriginalPaper Pages: 27 - 32
Projector augmented wave method:ab initio molecular dynamics with full wave functions Peter E. BlöchlClemens J. FörstJohannes Schimpl OriginalPaper Pages: 33 - 41
Environmentally dependent bond-order potentials: New developments and applications D. Nguyen-ManhD. G. PettiforV. Vitek OriginalPaper Pages: 43 - 51
Multi-scale modeling strategies in materials science—The quasicontinuum method Vijay B. Shenoy OriginalPaper Pages: 53 - 62
Many electron effects in semiconductor quantum dots R. K. PandeyManoj K. HarbolaVijay A. Singh OriginalPaper Pages: 63 - 67
Obtaining Kohn-Sham potential without taking the functional derivative Manoj K. HarbolaK. D. Sen OriginalPaper Pages: 69 - 74
Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu Shobhana NarasimhanStefano De Gironcoli OriginalPaper Pages: 75 - 78
A first-principles thermodynamic approach to ordering in binary alloys Abhijit MookerjeeTanusri Saha-DasguptaG. P. Das OriginalPaper Pages: 79 - 89
Double stripe reconstruction of the Pt(111) surface Raghani PushpaShobhana Narasimhan OriginalPaper Pages: 91 - 96
Site preference of Zr in Ti3Al and phase stability of Ti2ZrAl C. RaviR. Asokamani OriginalPaper Pages: 97 - 103
Electronic properties of magnetically doped nanotubes Keivan EsfarjaniZ. ChenY. Kawazoe OriginalPaper Pages: 105 - 107
Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedron and cubic Vijay Kumar OriginalPaper Pages: 109 - 114
Structures of Mn clusters Tina M. BriereMarcel H. F. SluiterYoshiyuki Kawazoe OriginalPaper Pages: 115 - 116
Ground state structures and properties of small hydrogenated silicon clusters R. Prasad OriginalPaper Pages: 117 - 121
Ground state structures and properties of Si3Hn (n = 1–6) clusters D. BalamuruganR. Prasad OriginalPaper Pages: 123 - 125
Application of genetic algorithms to hydrogenated silicon clusters N. ChakrabortiR. Prasad OriginalPaper Pages: 127 - 130
Theoretical study of superconductivity in MgB2 and its alloys P. P. Singh OriginalPaper Pages: 131 - 135
Electronic structure and superconductivity of MgB2 D. M. GaitondeP. ModakB. K. Godwal OriginalPaper Pages: 137 - 141
Oscillatory interlayer magnetic coupling and induced magnetism in Fe/Nb multilayers Nitya Nath ShuklaR. Prasad OriginalPaper Pages: 143 - 146
Effect of Co on the magnetism and phase stability of lithiated manganese oxides R. PrasadR. BenedekM. M. Thackeray OriginalPaper Pages: 147 - 150
Simple explanation for the reentrant magnetic phase transition in Pr0.5Sr0.41Ca0.09MnO3 perovskite B. T. CongP. N. A. HuyD. D. Long OriginalPaper Pages: 151 - 154
Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method B. T. CongP. N. A. HuyJ. W. Halley OriginalPaper Pages: 155 - 158
Linear and nonlinear optical properties of borate crystals as calculated from the first principles Ding-Sheng Wang OriginalPaper Pages: 159 - 163
Electronic structure and optical properties of thorium monopnictides S. KumarS. Auluck OriginalPaper Pages: 165 - 168
Variations in first principles calculated defect energies in GaAs and their effect on practical predictions DeepakD. BalamuruganK. Nandi OriginalPaper Pages: 169 - 173
On the electronic structure and equation of state in high pressure studies of solids B. K. GodwalP. ModakR. S. Rao OriginalPaper Pages: 175 - 181
On the stability of rhenium up to 1 TPa pressure against transition to thebcc structure A. K. VermaP. RavindranR. Jeanloz OriginalPaper Pages: 183 - 187
Spinodal decomposition in fine grained materials H. RamanarayanT. A. Abinandanan OriginalPaper Pages: 189 - 192
A study of phase separation in ternary alloys Saswata BhattacharyyaT. A. Abinandanan OriginalPaper Pages: 193 - 197
Effect of alloying on the electronic structure and magnetic properties of Fe, Co and Ni with Au and Ag Ashish BhattacharjeeMesbahuddin AhmedAmal Halder OriginalPaper Pages: 199 - 205