David Vanderbilt

Rutgers, The State University of New Jersey

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Karin M. Rabe

Rutgers Sexual and Reproductive Health and Rights

Ivo Souza

University of the Basque Country

Kristjan Haule

Rutgers, The State University of New Jersey

Sobhit Singh

University of Rochester

Sang‐Wook Cheong

Rutgers, The State University of New Jersey

Heung‐Sik Kim

Kangwon National University

L. Bellaïche

University of Arkansas at Fayetteville

Massimiliano Stengel

Institució Catalana de Recerca i Estudis Avançats

Nicola Marzari

École Polytechnique Fédérale de Lausanne

J. L. Musfeldt

University of Tennessee at Knoxville

Cooperative Institutions

Rutgers, The State University of New Jersey

160

Rutgers Sexual and Reproductive Health and Rights

Oak Ridge National Laboratory

National Institute of Standards and Technology

Chinese Academy of Sciences

Massachusetts Institute of Technology

Johns Hopkins University

Pennsylvania State University

University of California, Berkeley

Los Alamos National Laboratory

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EffectiveJ=1/2Insulating State in Ruddlesden-Popper Iridates: AnLDA+DMFTStudy

Physical Review Letters (2013)

Hongbin Zhang Kristjan Haule David Vanderbilt

Using ab initio methods for correlated electrons in solids, we investigate the metal-insulator transition across the Ruddlesden-Popper (RP) series of iridates and explore the robustness of the ${J}_{\mathrm{eff}}=1/2$ state against band effects due to itineracy, tetragonal distortion, octahedral rotation, and Coulomb interaction. We predict the effects of epitaxial strain on the optical conductivity, magnetic moments, and ${J}_{\mathrm{eff}}=1/2$ ground-state wave functions in the RP series. To describe the solution of the many-body problem in an intuitive picture, we introduce a concept of energy-dependent atomic states, which strongly resemble the atomic ${J}_{\mathrm{eff}}=1/2$ states but with coefficients that are energy or time dependent. We demonstrate that the deviation from the ideal ${J}_{\mathrm{eff}}=1/2$ state is negligible at short time scales for both single- and double-layer iridates, while it becomes quite significant for ${\mathrm{Sr}}_{3}{\mathrm{Ir}}_{2}{\mathrm{O}}_{7}$ at long times and low energy. Interestingly, ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$ is positioned very close to the $SU(2)$ limit, with only $\ensuremath{\sim}3%$ deviation from the ideal ${J}_{\mathrm{eff}}=1/2$ situation.

Tetragonal crystal system

10.1103/physrevlett.111.246402

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Citations (137)

Theory of polarization of crystalline solids

Physical review. B, Condensed matter (1993)

R. D. King-Smith David Vanderbilt

We consider the change in polarization \ensuremath{\Delta}P which occurs upon making an adiabatic change in the Kohn-Sham Hamiltonian of the solid. A simple expression for \ensuremath{\Delta}P is derived in terms of the valence-band wave functions of the initial and final Hamiltonians. We show that physically \ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions. The formulation is successfully applied to compute the piezoelectric tensor of GaAs in a first-principles pseudopotential calculation.

Pseudopotential

Hamiltonian (control theory)

Wannier function

10.1103/physrevb.47.1651

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Citations (3,882)

First-principles study of oxygen-vacancy pinning of domain walls inPbTiO3

Physical review. B, Condensed matter (2003)

Lixin He David Vanderbilt

We have investigated the interaction of oxygen vacancies and 180-degree domain walls in tetragonal PbTiO3 using density-functional theory. Our calculations indicate that the vacancies do have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three possible orientations of the original Ti-O-Ti bonds, and attempts to model the results with simple continuum models are discussed.

10.1103/physrevb.68.134103

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Citations (268)

Ab initiocalculations ofBaTiO3andPbTi Physical Review B (2007)

R. I. Eglitis David Vanderbilt

We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$ and $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$ using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider both $A\mathrm{O}$ ($A=\mathrm{Ba}$ or Pb) and $\mathrm{Ti}{\mathrm{O}}_{2}$ terminations. In the former case, the surface $A\mathrm{O}$ layer is found to relax inward for both materials, while outward relaxations of all atoms in the second layer are found at both kinds of (001) terminations and for both materials. The surface relaxation energies of BaO and $\mathrm{Ti}{\mathrm{O}}_{2}$ terminations on $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$ (001) are found to be comparable, as are those of PbO and $\mathrm{Ti}{\mathrm{O}}_{2}$ on $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$ (001), although in both cases the relaxation energy is slightly larger for the $\mathrm{Ti}{\mathrm{O}}_{2}$ termination. As for the (011) surfaces, we consider three types of surfaces, terminating on a TiO layer, a Ba or Pb layer, or an O layer. Here, the relaxation energies are much larger for the TiO-terminated surface than for the Ba- or Pb-terminated surfaces. The relaxed surface energy for the O-terminated surface is about the same as the corresponding average of the TiO- and Pb-terminated surfaces on $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$, but much less than the average of the TiO- and Ba-terminated surfaces on $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$. We predict a considerable increase of the Ti-O chemical bond covalency near the $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$ and $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$ (011) surfaces as compared to both the bulk and the (001) surface.

10.1103/physrevb.76.155439

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Citations (159)

Topological phase transitions in (Bi1−xInx)2Se Physical Review B (2013)

Jianpeng Liu David Vanderbilt

We study the phase transition from a topological to a normal insulator with concentration $x$ in (Bi${}_{1\ensuremath{-}x}$In${}_{x}{)}_{2}$Se${}_{3}$ and (Bi${}_{1\ensuremath{-}x}$Sb${}_{x}{)}_{2}$Se${}_{3}$ in the Bi${}_{2}$Se${}_{3}$ crystal structure. We carry out first-principles calculations on small supercells, using this information to build Wannierized effective Hamiltonians for a more realistic treatment of disorder. Despite the fact that the spin-orbit coupling (SOC) strength is similar in In and Sb, we find that the critical concentration ${x}_{\mathrm{c}}$ is much smaller in (Bi${}_{1\ensuremath{-}x}$In${}_{x}{)}_{2}$Se${}_{3}$ than in (Bi${}_{1\ensuremath{-}x}$Sb${}_{x}{)}_{2}$Se${}_{3}$. For example, the direct supercell calculations suggest that ${x}_{\mathrm{c}}$ is below $12.5%$ and above 87.5$%$ for the two alloys, respectively. More accurate results are obtained from realistic disordered calculations, where the topological properties of the disordered systems are understood from a statistical point of view. Based on these calculations, ${x}_{c}$ is around $17%$ for (Bi${}_{1\ensuremath{-}x}$In${}_{x}{)}_{2}$Se${}_{3}$, but as high as 78%--83% for (Bi${}_{1\ensuremath{-}x}$Sb${}_{x}{)}_{2}$Se${}_{3}$. In (Bi${}_{1\ensuremath{-}x}$Sb${}_{x}{)}_{2}$Se${}_{3}$, we find that the phase transition is dominated by the decrease of SOC, with a crossover or ``critical plateau'' observed from around 78$%$ to 83$%$. On the other hand, for (Bi${}_{1\ensuremath{-}x}$In${}_{x}{)}_{2}$Se${}_{3}$, the In 5$s$ orbitals suppress the topological band inversion at low-impurity concentration, therefore accelerating the phase transition. In (Bi${}_{1\ensuremath{-}x}$In${}_{x}{)}_{2}$Se${}_{3}$ we also find a tendency of In atoms to segregate.

10.1103/physrevb.88.224202

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Citations (50)

Calculation of phonon-phonon interactions and two-phonon bound states on the Si(111):H surface

Physical Review Letters (1992)

X.-P. Li David Vanderbilt

The Si(111):H surface is studied within the framework of density-functional theory using the local-density approximation. In particular, the Si-H stretch mode is investigated in detail. The phonon-phonon interaction strength is found to be 2\ensuremath{\Gamma}=-76.6 ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$ and the phonon bandwidth to be 7.2 ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$. Two-phonon bound states are found to exist with a binding energy of 86.4 ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$, in excellent agreement with the recent experimental result of 90 ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$.

Surface phonon

10.1103/physrevlett.69.2543

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Citations (58)

Spontaneous polarization and piezoelectric constants of III-V nitrides

Physical review. B, Condensed matter (1997)

Fabio Bernardini Vincenzo Fiorentini David Vanderbilt

The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using the Berry-phase approach to polarization in solids. The piezoelectric constants are found to be up to ten times larger than in conventional III-V and II-VI semiconductor compounds, and comparable to those of ZnO. Further properties at variance with those of conventional III-V compounds are the sign of the piezoelectric constants (positive as in II-VI compounds) and the very large spontaneous polarization.

10.1103/physrevb.56.r10024

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Citations (2,910)

Phase segregation and work-function variations on metal surfaces: spontaneous formation of periodic domain structures

Surface Science (1992)

David Vanderbilt

Periodic boundary conditions

10.1016/0039-6028(92)90939-4

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Citations (152)

Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures

Physical review. B, Condensed matter (1986)

C. T. Chan David Vanderbilt Steven G. Louie James R. Chelikowsky

The structural properties of Mo and W in the bcc, fcc, and hcp structures are calculated using a fully-self-consistent pseudopotential linear combination of atomic orbitals method. Equilibrium lattice constants, cohesive energies, bulk moduli, differences in structural energies, and Mulliken-population analyses are obtained. For both elements, the bcc structure is found to be the most stable while the fcc and hcp structures have very similar cohesive energies. We find that the difference in the sum of eigenvalues gives the correct sign but not the magnitude for the difference in total energy between the bcc and fcc structures.

Pseudopotential

Lattice constant

10.1103/physrevb.33.7941

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Citations (45)

Gyrotropic magnetic effects in chiral metals

Bulletin of the American Physical Society (2016)

Ivo Souza Shudan Zhong David Vanderbilt Joel Moore

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