Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations

Compton profile and charge density reconstruction by the maximum entropy method

“…Bellow, as an example, valence electron density approximation is presented in figure 4 by joint use of equation (26) for Li and this is compared with the generalized gradient approximation from Density Functional Theory calculations. A review study of the capacity of generalized gradient approximation to determine the Compton profile has been presented in [36]…”

Electron momentum density and Compton profile by a semi-empirical approach

“…( 2). The elements and references used were: Li [14], Be [23], B [24], C (graphite) [25], Na [26,3], Mg [27], Al [28], Si [29], K [30], Ca [31], Sc [32], Ti [33], V [34], Cr [35], Mn [36], Fe [34], Co [37], Ni [34], Cu [38], Zn [39], Ga [40], Ge [29], Se [41], Rb [30], Sr [30], Y [42], Zr [43], Nb [30], Mo [44], Ru [45], Rh [46], Pd [47], Ag [48], Cd [39], In [30], and Sn [49].…”

Stopping cross sections of TiO2 for H and He ions

“…The radial wave functions of core electrons, the pseudopotentials and the pseudo-atomic orbitals of valence electrons were generated by means of the OpenMX and ADPACK codes 2 , which implement the non-relativistic Kohn-Sham equations under the GGA with a Troullier and Martins scheme [48]. Electronic orbitals of Ti metal have been reported previously [49] using the same model.…”

“…Energy minimization yields a cohesive energy per molecule The applicability of the DFT-GGA framework to a complex system such as TiO 2 was checked by testing the Compton profile that results from our wave functions with available experimental data. The Compton profile is a powerful tool to extract information on the electronic structure of a system owing to the strong relationship between the motion of the target electrons and Doppler line-broadening of the spectrum collected in the inelastic scattering of xand γ-rays with electrons (see [49] and references therein). Within the impulse approximation, the Compton profile of the n orbital is defined as:…”