Journal ArticleDOI
Theory of polarization of crystalline solids
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It is shown that physically $\ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions.Abstract:
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.read more
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Quantum-mechanical condensed matter simulations with CRYSTAL
Roberto Dovesi,Alessandro Erba,Roberto Orlando,Claudio M. Zicovich-Wilson,Bartolomeo Civalleri,Lorenzo Maschio,Michel Rérat,Silvia Casassa,Jacopo Baima,Simone Salustro,Bernard Kirtman +10 more
TL;DR: The Crystal program as discussed by the authors adopts atom-centered Gaussian-type functions as a basis set, which makes it possible to perform all-electron as well as pseudopotential calculations.
Journal ArticleDOI
Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
Barry Bradlyn,Jennifer Cano,Zhijun Wang,Maia G. Vergniory,Claudia Felser,R. J. Cava,B. Andrei Bernevig +6 more
TL;DR: The guiding principle of the classification is to find irreducible representations of the little group of lattice symmetries at high-symmetry points in the Brillouin zone for each of the 230 space groups (SGs), the dimension of which corresponds to the number of bands that meet at the high-Symmetry point.
Journal ArticleDOI
The origin of ferroelectricity in magnetoelectric YMnO3.
TL;DR: This work identifies the nature of the ferroelectric phase transition in the hexagonal manganite, YMnO3, using a combination of single-crystal X-ray diffraction, thorough structure analysis and first-principles density-functional calculations, and suggests an avenue for designing novel magnetic ferroelectrics.
Journal ArticleDOI
WIEN2k: An APW+lo program for calculating the properties of solids
Peter Blaha,Karlheinz Schwarz,Fabien Tran,Robert Laskowski,Georg K. H. Madsen,Laurence D. Marks +5 more
TL;DR: The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory, and the various options, properties, and available approximations for the exchange-correlation functional are mentioned.
Journal ArticleDOI
Pyroelectric properties of Al(In)GaN/GaN hetero- and quantum well structures
Oliver Ambacher,Jacek A. Majewski,C. R. Miskys,A. Link,M. Hermann,Martin Eickhoff,Martin Stutzmann,Fabio Bernardini,Vincenzo Fiorentini,V. Tilak,B Schaff,L.F. Eastman +11 more
TL;DR: In this paper, it was shown that the macroscopic nonlinear pyroelectric polarization of wurtzite AlInN/GaN, InxGa1-xN and AlxIn1xN ternary compounds (large spontaneous polarization and piezoelectric coupling) dramatically affects the optical and electrical properties of multilayered Al(In)GaN/GAN hetero-, nanostructures and devices, due to the huge built-in electrostatic fields and bound interface charges caused by gradients in polarization at surfaces and heter
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