Hybrid Thomas-Fermi-Dirac method for calculating atomic interaction energies. I. Theory

Transition phenomenon inTi2O3using the discrete variationalXNakatsugawa1, Iguchi2 1997Phys. Rev. B361130View full textAdd to dashboardCite

“…The lattice energy in a rigid and unpolarized crystal is given by the sum of the long-range Madelung energy (E M ), 54,55 the short-range repulsive energy (E R ), and the van der Waals energy (E vdW ). The Born-Mayer constants and the van der Waals constants included in the lattice energy calculations were obtained using the wave functions of free ions, electronic polarizabilities ␣ e , and average exciting energies E ex , calculated by the theoretical procedures [56][57][58][59][60][61][62] which were employed in our previous reports. 27,36,[45][46][47][48][49][50][51][52][53][63][64][65][66] The values of ␣ e and E ex are collected in Table I together with free-ion polarizabilities of Pauling, 67 ␣ 0 , and the shell parameters Q which were determined by the method developed from the theory of Dick and Overhauser 68 by Shanker and Gupta, 69,70 using electronic polarizabilities.…”

Electronic structures inVO2susing the periodic polarizable point-ion shell model and DV-Xα method

“…[29][30][31][32][33][34][35][36][37][38] The lattice energy in a rigid and unpolarized crystal is given by the sum of the long-range Madelung energy (E M ), 40,41 the short-range repulsive energy (E R ), and the van der Waals energy ͑E vdW ͒. The Born-Mayer constants and the van der Waals constants included in the lattice energy were obtained using the wave functions, the electronic polarizabilities, ␣ e , and the average exciting energies, E ex , of ions calculated by the theoretical procedures [42][43][44][45][46][47][48][49] which were employed in our previous reports. [29][30][31][32][33][34][35][36][37][38][50][51][52][53] The values for ␣ e and E ex are collected in Table I together with free-ion polarizabilities of Pauling, 54 ␣ 0 , and the shell parameters, Q.…”