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Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory

- Xifan Wu, D. Vanderbilt,
+5 authors Nj - Physics
- 22 January 2005

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and… Expand

Importance of second-order piezoelectric effects in zinc-blende semiconductors.

- G. Bester, Xifan Wu, D. Vanderbilt, A. Zunger
- PhysicsPhysical review letters
- 26 April 2006

TLDR

Effects of Linear and Nonlinear Piezoelectricity on the Electronic Properties of InAs/GaAs Quantum Dots

- G. Bester, A. Zunger, Xifan Wu, D. Vanderbilt
- Physics
- 2006

The existence of enormous strain fields in self-assembled quantum dots has led to the expectation of dramatic effects of piezoelectricity. However, only linear piezoelectric tensors were used in all… Expand

Electronic structure and bonding properties of cobalt oxide in the spinel structure

- Jia Chen, Xifan Wu, A. Selloni
- Materials Science
- 22 April 2011

The spinel cobalt oxide Co${}_{3}$O${}_{4}$ is a magnetic semiconductor containing cobalt ions in Co${}^{2+}$ and Co${}^{3+}$ oxidation states. We have studied the electronic, magnetic, and bonding… Expand

Ab initio theory and modeling of water

- Mohan Chen, Hsin-Yu Ko,
+8 authors Xifan Wu - ChemistryProceedings of the National Academy of Sciences
- 25 September 2017

TLDR

Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA

- Yubo Zhang, Jianwei Sun, J. Perdew, Xifan Wu
- Materials Science
- 15 February 2017

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous… Expand

Metric tensor formulation of strain in density-functional perturbation theory

- D. Hamann, Xifan Wu,
+9 authors Mat-Sim Research Llc - Physics
- 10 September 2004

The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By… Expand

Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls

- Xifan Wu, D. Vanderbilt
- Materials Science
- 7 December 2005

While electrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT) domain walls from forming in ferroelectric materials, we propose that such domain walls could be… Expand

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.

- R. Distasio, B. Santra, Zhaofeng Li, Xifan Wu, R. Car
- PhysicsThe Journal of chemical physics
- 20 May 2014

TLDR

Order-N implementation of exact exchange in extended insulating systems

- Xifan Wu, A. Selloni, R. Car
- Mathematics
- 7 December 2008

Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited… Expand

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