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4 papers · 1 filter
Assessment of the TCA functional in computational chemistry and solid-state physics
E. Fabiano, L. A. Constantin, A. Terentjevs +2
We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find…
Spin and lattice excitations of a BiFeO3 thin film and ceramics
S. Skiadopoulou, V. Goian, C. Kadlec +7
We present a comprehensive study of polar and magnetic excitations in BiFeO3 ceramics and a thin film epitaxially grown on an orthorhombic (110) TbScO3 substrate. Infrared reflecti…
Giant Surface Charge Density of Graphene Resolved From Scanning Tunneling Microscopy and First-Principles Theory
P. Xu, Y. Yang, S. D. Barber +6
In this work, systematic constant-bias, variable-current scanning tunneling microscopy (STM) measurements and STM simulations from density-functional theory are made, yielding crit…
Global hybrids from the semiclassical atom theory satisfying the local density linear response
E. Fabiano, L. A. Constantin, P. Cortona +1
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy…