scholarly journals Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: The magnetic case

2019 ◽  
Vol 100 (4) ◽  
Author(s):  
Andrea Urru ◽  
Andrea Dal Corso
Keyword(s):  
Perturbation Theory ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Density Functional Perturbation Theory ◽  
Magnetic Case

Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

1997 ◽  
Vol 56 (18) ◽  
pp. R11369-R11372 ◽  
Author(s):  
Andrea Dal Corso ◽  
Alfredo Pasquarello ◽  
Alfonso Baldereschi
Keyword(s):  
Perturbation Theory ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Density Functional Perturbation Theory

First-principle studies of the lattice dynamics of crystals, and related properties

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Xavier Gonze ◽  
Gian-Marco Rignanese ◽  
Razvan Caracas
Keyword(s):  
Perturbation Theory ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Computational Method ◽  
Dielectric Tensor ◽  
Atomic Temperature ◽  
Density Functional Perturbation Theory ◽  
Infra Red ◽  
Temperature Factors

AbstractThe crystal lattice is never rigid. Due to temperature, external fields or pressure, the nuclei vibrate, the lattice distorts, and instabilities can induce phase transitions. We review the basic concepts of density-functional perturbation theory, a computational method especially suited to determine from first-principles the microscopic parameters governing such behaviour. Then, we present the additional formalism leading to the following properties of minerals: the infra-red and Raman spectra; the prediction of (meta)stability or instability of a crystalline phase, based on the phonon spectrum; the computation of thermodynamics quantities like the free energy, entropy, specific heat; the atomic temperature factors. For each property, examples are given. When appropriate, we mention the computation of related properties, like dielectric tensor and Born effective charges that are needed to get infra-red spectra. Finally, we discuss briefly, on one hand, other applications of the density-functional perturbation theory, and, on the other hand, an alternative technique, the finite-difference computation of dynamical matrices.

Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory

2011 ◽  
Vol 38 (9) ◽  
pp. 693-700 ◽  
Author(s):  
Roberto E. San Juan-Farfán ◽  
Lkhamsuren Bayarjargal ◽  
Björn Winkler ◽  
Eiken Haussühl ◽  
Miguel Avalos-Borja ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Perturbation Theory ◽  
Pressure Dependence ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Density Functional Perturbation Theory

scholarly journals Lattice dynamics calculations based on density-functional perturbation theory in real space

2017 ◽  
Vol 215 ◽  
pp. 26-46 ◽  
Author(s):  
Honghui Shang ◽  
Christian Carbogno ◽  
Patrick Rinke ◽  
Matthias Scheffler
Keyword(s):  
Perturbation Theory ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Real Space ◽  
Density Functional Perturbation Theory

scholarly journals Variational density-functional perturbation theory for dielectrics and lattice dynamics

2006 ◽  
Vol 73 (15) ◽  
Author(s):  
Keith Refson ◽  
Paul R. Tulip ◽  
Stewart J. Clark
Keyword(s):  
Perturbation Theory ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Density Functional Perturbation Theory

Lattice dynamics of metals from density-functional perturbation theory

1995 ◽  
Vol 51 (10) ◽  
pp. 6773-6776 ◽  
Author(s):  
Stefano de Gironcoli
Keyword(s):  
Perturbation Theory ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Density Functional Perturbation Theory
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