Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric (2006)
The authors use the PQEq force field based on quantum mechanics studies to provide a first-principles description of the 90° domain wall in barium titanate. Using periodic cells with lengths of up...
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric (2006)
Using quantum mechanics (QM, Density Functional Theory) we show that all four phases of barium titanate (BaTiO3) have local Ti distortions toward (an octahedral face). The stable rhombohedral phase...
Xu, Xin, Zhang, Qingsong, Muller, Richard P.
We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91...
Atomistic simulations of barium titanate (2004)
We present the Polarizable Charge Equilibration (P-QEq) force field to include self-consistent atomic polarization and charge transfer in molecular dynamics of materials. The short-range Pauli...
Atomistic simulations of barium titanate (2004)
We present the Polarizable Charge Equilibration (P-QEq) force field to include self-consistent atomic polarization and charge transfer in molecular dynamics of materials. The short-range Pauli...
ReaxFF sio reactive force field for silicon and silicon oxide systems (2003)
Ro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, William A. Goddard
To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the...
The ReaxFF Polarizable Reactive Force Fields for (2002)
Molecular Dynamics Simulation, Qingsong Zhang, Mustafa Uludogan, Strachan Tahir Cagin
We use ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes the atomic interactions in BaTiO 3 allowing, via Molecular Dynamics (MD), the simulation of...
Thesis (Ph. D.)--University of Virginia, 1994.
Dragon in the land of the eagle : the exclusion of Chinese from U.S. citizenship, 1848-1943 / (1994)
Thesis (Ph. D.)--University of Virginia, 1994.
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric
Zhang, Qingsong, Cagin, Tahir, Goddard, William A.
Using quantum mechanics (QM, Density Functional Theory) we show that all four phases of barium titanate (BaTiO3) have local Ti distortions toward 〈111〉 (an octahedral face). The stable...