211 citations · 677 across the 8 of their papers we have counts for
8 papers
Loop-current order through the kagome looking glass
Rafael M. Fernandes, Turan Birol, Mengxing Ye +1
In loop-current states, interacting electronic degrees of freedom collectively establish interatomic currents, in a rare example of magnetism in which spin degrees of freedom do no…
Accurate calculation of polarization-related quantities in semiconductors
F. Bernardini, V. Fiorentini, D. Vanderbilt
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem,…
Stability of the Period-Doubled Core of the 90-degree Partial in Silicon
R. W. Nunes, David Vanderbilt
In a recent Letter [N. Lehto and S. Oberg, Phys. Rev. Lett. 80, 5568 (1998)], Lehto and Oberg investigated the effects of strain fields on the core structure of the 90-degree parti…
Atomic structure of dislocation kinks in silicon
R. W. Nunes, J. Bennetto, David Vanderbilt
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling de…
Ab initio shallow acceptor levels in gallium nitride
V. Fiorentini, F. Bernardini, A. Bosin +1
Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. Be_Ga is found to be the shallow (thermal ionization energy 0.06 eV); …
Structure, barriers and relaxation mechanisms of kinks in the 90-degree partial dislocation in silicon
R. W. Nunes, J. Bennetto, David Vanderbilt
Kink defects in the 90-degree partial dislocation in silicon are studied using a linear-scaling density-matrix technique. The asymmetric core reconstruction plays a crucial role, g…
Generalization of the density-matrix method to a non-orthogonal basis
R. W. Nunes, David Vanderbilt
We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density…
Real-space approach to calculation of electric polarization and dielectric constants
R. W. Nunes, David Vanderbilt
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier fu…