Phonon Dispersion Relation of Lead (Pb) and Palladium (Pd)

Omamoke O. E. ENAROSEHA1*, P. O. OSUHOR2, and Obed OYIBO1

1
Department of Physics, Delta State University, Abraka - Nigeria.
2
Department of Physics, University of Benin, Benin City, Nigeria.
*Corresponding author: [email protected]; [email protected].
Tel: +2348036204434

ABSTRACT.

The Computational theoretical techniques was applied in the investigation of Phonon

Dispersion of Lead (Pb) and Palladium (Pd).

The first principle technique which make use of the density functional theory as implemented
by quantum expresso as well as inter – atomic force constant (IFC) techniques (Born-von
Jarman) which was extended to higher number of neighbours than what is available in the
literature were employed in this research.

The results obtained shows that the local density approximation (LDA) phonon dispersion
slightly overestimates experimental results whereas the generalized gradient approximation
(GGA) gives slightly lower frequency. However, there was negligible improvement in the
quality of fit in lead when the ninth neighbour (1 - 9NN) interaction were introduced.
Keywords: Phonon, Quantum expresso, Eigen – value, Lead(Pb), Palladium(Pd)

1.0 INTRODUCTION

The physical properties of Lead(Pb) and Palladium(Pd) are of strong scientific interest –
fundamentally as a highly correlated electronic system and technologically. The role of
palladium in hydrogen storage and nanoscale materials has continue to attract both theoretical
and experimental interests. The low power requirement and fast response exhibited by Pd
nanowires in the area of hydrogen sensors has contributed to the advancement of sensor
technology.

1
Experimentally, Pd has shown large scale device integration in nanoscale applications, and has
also exhibited interesting magnetic properties.

Stewart (2008) in his research used density functional perturbation theory (DFPT) to examine the
acoustic characteristics that were reserved for electronic properties. The usefulness of lead in
Cable sheathing, radiation protection, batteries etc as a constituent of solder type metal, pewter,
beaming and fusible alloys are in wide applications.

Solids, liquids and gases are made up of atoms which are in constant motion at all temperature
even at absolute zero temperature (Kittel, 1996).

The atoms in solids execute small oscillations with energy governed by the temperature of the
solids. The small oscillations in crystals are known as lattice vibration; when atoms vibrate they
emit phonons. Phonons are the packets of sound energy created by vibrations inside a material.
Lattice dynamics originated in 1905, with Einstein’s confirmation, via history of Brownian
motion, that atoms exist (Einstein, 1905; Einstein, 1906), Within two years, Einstein had shown,
using Planck’s theory of radiation, that the temperature – dependence of the heat capacity of
solids could be explain through the quantization of atomic vibrations (Einstein, 1907).

The results of experiments on thermal diffuse x-ray scattering experiments (Burkel et al, 1987;
Dorner et al, 1987) and inelastic neutron scattering experiments (Kazanc and Ozgen 2008) shows
lattice vibration frequencies.

The challenges of theorists is to solve the Schrodinger wave equation (SWE) for a given lattice
system and deriving the force constant (ie the second derivative of the total crystal potential
energy with respect to atomic separation) of the system from which the phonon frequencies are
calculated using the dynamical matrix generated. (Bencherif et al, 2011; Ruf et al 2001).

2
The two main theoretical techniques are the ab – initio (or first principles methods) and
empirical (or phenomenological) (Baroni et al, 2001).

Srivastava, (1990) observed that the challenge of the empirical (or phenomenological) is its
inapplicability in all types of solids while Dreizler and Gross,(1990) and Martin (2004) argued
that the ab – initio (or first principles methods) is unsuitable for the the investigation of ground
state properties of excited systems.

These methods use technique different from that employed in phenomenological models to
determine the total energy in the crystal. The DFT which is basically a many electron theory
(Dreizler and Gross, 1990) pictures the potential energy in the crystal as a functional of the
electrons density. Through the choice of a basic ground state parameter of the system, say the
many-electron density, a self-consistent calculation of the Kohn-Sham potential (Martin, 2004) is
carried out iteratively until convergence that is employed as the potential energy in the
Schrodinger Wave Equation (SWE) which is then solved for the phonon frequencies.

The aim of this research is to obtain the phonon dispersions of two FCC metals namely Lead
(Pb) and Palladium(Pd) from accurately determined interatomic force constants (IFCs) using
quantum expresso code, IFC approach up to at least sixth neighbour and compare phonons
results with experimental data.

2.0 THEORETICAL CALCULATION AND CONSIDERATIONS

2.1 ADIABATIC APPROXIMATION

The adiabatic (Born-Oppenheimer) approximation allows one to decouple the motion of the atom
(core) from the motion of the valance electrons as though the nuclei were fixed in their
instantaneous positions (Slater, 1963 and Ziman, 1965). In a metal, the crystal is made up of
ions and mobile valence electrons which interact with each other through Columbic forces. In
other to construct the Hamiltonian for the ionic motion, which is the focus in the theory of lattice
dynamics both the ionic coordinates and valence electron coordinates must be treated
independently and this is made possible by the adiabatic approximation.

3
The adiabatic principle states that the eight-states of the valance electrons adjust themselves
instantaneously to the position of the ions in the vibrating lattice (Born and Oppenheimer, 1927;
Scrivastava, 1990). This is made possible as the nuclear mass is much larger than electron mass;
and also the ions have energy level spacing which is much smaller than those of electronic states.

The Schrodinger equation for a system containing n electron and N nuclei can be represented as
an Eigen value problem (Lin, 2005)

  ri    rn , Ri    RN    ri    rn , Ri    RN  (2.1)

Where  is the wave function,  is the total energy in the system, Ri are the i th electron and

ionic coordinates respectively

The Hamiltonian (H) in equation (2.1) can be written as

h 22 h 22 e2
H     2mr    Vb  rl  Rl     Vb  ri  Rl  (2.2)
i 2mrl 2 i
2
i j ri  r j l ,i

Where Ri is the position of the i th ion relative to the i th site in a bravais lattice, and ri
represents the position of the i th electron. Here, the summation is taken over all the ions and
valence electrons in the system. The first two terms denotes the kinetic energy of the ions and the
electrons of masses M and m respectively. The third term is the bare coulomb interaction
between the electrons; and the fourth term is the pair-wise bare ion-ion interaction. While the
ri  r ,
fifth term is the bare ion-electron interaction Ri  R ,

According to the adiabatic approximation we assume that the coordinates of the ions are
instantaneously fixed. If  (r,R) is an eigen-function satisfying the Schrodinger equation for
electrons then we may write:


 h 22 e2 

  2mr 2
   Vb  ri  Rl    n  r , R   n  R   n  r , R  (2.3)

 i i j ri  r j 


4
 n  R  , is the energy eigen – value of the electron which depends on the instantaneous ionic

coordinates.

For the total Hamiltonian, we write the wave function as:

  r , R   n  r , R  x R  (2.4)

If the ion Hamiltonian is

h 22
H i     Vb  rl  Rl  (2.5)
i 2mrl 2

We then add  n  R  to it and put the total wave function to solve the Schrödinger equation

 h 2 2 
H  i 2mr 2   Wb  rl  Rl    R    n  r, R  x R   n  r, R  x R  (2.6)
 l 

Where E is the total energy, evaluating the first part of equation (2.6) we obtain

 h22
 l 2R 2   Wb  Rl  Rl     n  R  x R   Ex  R 
 l l  l

(2.7)

Equation (2.7) remains true if we make the assumption that the equation

h 2  2 n  r , R  x R   2 n  r , R  (2.8)

  2   x  R 
 Rl2 Rl2

May be neglected; since the first term of the equation (2.9) results in the integral of the form:

* xn 1  * 1 ne
x n
Rl
r 
2 Rl x x r  2 R l
0

(2.9)

5
 ne
Where ne is the total number of electrons and = 0 is the rate of change with respect of
Rl
electrons in the crystals. The second term of equations (2.9) is small for electrons tightly bound
to the ions, so that

 n  r , R    ri  Rl  . Hence we obtain

h 2  2 n
* h 2  2 n
* m h 2  2 n
*

  n r   2MRi2 r  M
n  2MRl2 r
n
2 MRl2
(2.10) Equation (2.10) is the product of m
M and the kinetic energy of the electron in its
motion round the ion at Rl . This is small since m
M <1840 and of the order 10  4 or 10  5 .

From the derivations so far, the ionic and electron motions have been separated. The only
electron-phonon interaction is the one due to transitions between electron states as the ions
move.

2.2 CALCULATION OF THE PHONON DISPERSIONS OF Pb AND Pd WITH ONE

ATOM PER UNIT CELL.

The application of the Born-von karman theory (Born and Huang,1954) to fcc lattices have been

described by many authors. Pb and Pd belong to the space group of 0 5h (Fm 3m) with underlying

point group (m3m). In calculating the phonon dispersions, we start by assigning inter atomic

force constant matrix to the first atom of a particular neighbor. This is achieved using the
coordinates of the neighbors of a particular atom. The interatomic force constant  is defined
to be the force on the origin atom in the “  direction when the atom moves a unit distance in the
“  direction. The force constant matrix  (0, l ) is symmetric. l1 , l 2 , l 3 are three non-

negative integers with l1 l 2 l 3 . We consider the metals: Pb and Pd as cubic crystals of

identical atoms of mass  m  with cubic side of length  a  with coordinate axes along three tetrad
axes x, y, z.

3.0 PRESENTATION OF RESULTS

6
The results of the phonon dispersion for Pb are presented in section 3.1 while the results of the
phonon dispersion relation for Pd from interatomic force constants (IFCs) approach and quantum
espresso code are presented in section 3.2.

3.1 PHONON DISPERSIONS OF LEAD(Pb)

Figure 3.1.1: Calculated phonon dispersions for fcc-Pb compared to inelastic neutron scattering
data (black circles) Dal corso (2008)

Table3.1.1: Frequencies calculated from quantum espresso at selected points of the

BZ for Pb. All frequencies are in THz

Pb a(a.u) XT XL WT WL LT LL

EXP (a) 9.27 0.90 1.80 1.47 1.71 0.90 2.19

LDA(b) 9.19 1.09 1.93 1.80 1.89 1.06 2.56

GGA(b) 9.51 1.16 1.71 1.47 1.73 0.97 1.98

a Dal corso (2008)

7
 b This work

Figure 3.1.2: Calculated phonon dispersions for fcc-Pb from analytical approach using IFCs up
to 9th neighbour

Table3.1.2: Frequencies calculated analytically at using IFCs up to 9 th neighbour at selected

points of the BZ for Pb. All frequencies are in THz

Pb XT XL WT WL LT LL
EXP (a) 0.90 1.80 1.47 1.71 0.90 2.19
1-2N (c) 1.05 2.26 1.23 1.77 0.94 2.24
1-4N (c) 1.04 2.09 1.43 1.92 0.82 2.21
1-6N (c) 1.02 1.90 1.43 1.85 0.67 2.23
1-8N (b) 0.94 2.06 1.53 1.84 0.90 2.11
1-9N (c) 0.94 2.07 1.54 1.84 0.86 2.14

a Dal corso (2008)

b Cowley (1974)

8
 c This work

3.2 PHONON DISPERSIONS OF PALLADIUM (Pd)

Figure 3.2.1: Calculated phonon dispersions for fcc-Pd compared to inelastic neutron scattering
data (black circles) Miiller and Brockhouse (1971)

Table3.2.1: Frequencies calculated from quantum espresso at selected points of the

bz for Pd. All frequencies are in THz

Pd a(a.u) XT XL WT WL LT LL
EXP (a) 7.34 4.65 6.71 4.26 5.69 3.33 7.01
LDA(b) 7.30 5.12 7.17 4.37 6.01 3.58 7.38
GGA(b) 7.52 5.26 6.35 3.93 5.26 3.17 6.53

a Miiller and Brockhouse (1971)

b This work

9
Figure 3.2.2: Calculated phonon dispersions for fcc-Pd from analytical approach using IFCs up
to 9th neighbour

Table3.2.2: Frequencies calculated analytically using IFCs up to 9 th neighbour at selected

points of the BZ for Pd. All frequencies are in THz

Pd XT XL WT WL LT LL
EXP (a) 4.65 6.71 4.26 5.69 3.33 7.01
1-2N (c) 4.36 6.66 4.46 5.64 2.95 6.87
1-4N (c) 4.62 6.74 4.22 5.60 3.21 6.95
1-6N (c) 4.53 6.71 4.17 5.58 3.20 6.93
1-8N (b) 4.56 6.72 4.18 5.59 3.26 6.94
1-9N (c) 4.58 6.73 4.19 5.61 3.28 6.96
a Miller and Brochhouse (1971)
b Miller and Brockhouse (1971)

c This work

10
4.0 DISCUSSION OF RESULTS

The phonon dispersion curves of the Fcc metals; Pb, and Pd, have been calculated using the
Born-von Karman model with different numbers of interacting neighbours and exchange
functional and the calculated values compared with experimental results. The different branches
of the phonon band structure follow from the Eigen values after diagonalizing the dynamical
matrix.

4.1 PHONON DISPERSION OF LEAD (Pb)

The phonon dispersion of lead (Pb) calculated from quantum espresso code and interatomic force
constant (IFCs) compared with experimental in elastic neutron scattering data (Dal Corso, 2008)
are shown in Figures 3.1.1 and 3.1.2. In the density functional theory calculations carried out for
Pb, The electron – ion was treated using ultra soft and Projector Augmented Wave (PAW)
(Audouze et al, 2008) as initio pseudo potential, within the applied self-consistent method. The
calculations are carried out within the local density approximation (LDA) (Perdew and Zunger,
1981) and generalized gradient approximation GGA (Perdew et al, 1996) for the exchanged and
correlation energy using Quantum espresso code (Gionnozzi, et al, 2009). The pseudo-wave
functions are expanded in plane waves with a kinetic cut-off of 55Ryd for both LDA and GGA.
The integration over the Brillouin zone were performed in the reciprocal space with uniform K-
point meshes of 10 x 10 x 10 and 11 x 11 x 11 points for LDA and GGA respectively. The self-
consistency calculation was assumed to have converged when the difference in energy between
subsequent iteration was 1.0 x 10  3 Ryds. The GGA functional gives higher frequencies than
experiment at the XT, WL, LT points. At the XL, WT,and LL points it is found to give phonon
dispersions which are close to experiment. The analytical calculated phonon dispersions of Pb
using inter atomic force constants (IFCs) approach of the second (1-2NN), fourth(1-4NN),
sixth(1-6NN), eighth(1-8NN), and ninth(1-9NN) nearest neighbour are shown in Figure 3.1.2
with the red lines, green lines, blue lines, purple lines and pink lines representing the 1-2NN, 1-
4NN, 1-6NN, 1-8NN, and 1-9NN respectively. There negligible improvement in the quality of
fit in the lead when the ninth neighbour (1-9NN) interactions were introduced. The phonon
dispersions of the IFCs and LDA and GGA functional do not predict well the experimental
phonons dispersions like other metals.

11
4.2 PHONON DISPERSIONS OF PALLADIUM (Pd)

The phonon dispersion of Palladium (Pd) results from quantum espresso code and interatomic
force constant (IFCs) compared with experimental in elastic neutron scattering data (Miiller and
Brockhouse, 1971) are shown in Figures 3.2.1 and 3.2.2. In the density functional theory
calculations carried out for Pd, The electron-ion was treated using ultrasoft ab initio
pseudopotential, within the applied self-consistent method. The calculations are carried out
within the local density approximation (LDA) (Perdew and Zunger, 1981) and generalized
gradient approximation GGA (Perdew et al, 1996) for the exchanged and correlation energy
using Quantum espresso code. The pseudo-wave function has 50Ryd and 45Ryd for LDA and
GGA functional respectively. The integration over the Brillouin zone were performed in the
reciprocal space with 10 x 10 x 10 for both LDA and GGA respectively. The self-consistency
calculation was assumed to have converged when the difference in energy between subsequent
iteration was 1.0 x 10  3 Ryd and overestimation similar to other metals was found. Some
previous papers (Grabowski et al, 2007; Stewart, 2008) confirmed this finding and are in good
agreement with the results obtained in this research. The GGA dispersions underestimate
experimental results. Also twe observed 0.5% underestimation for LDA while GGA
overestimates it by 2.5%. The analytical calculated phonon dispersions of Pd using inter atomic
force constants (IFCs) approach of the second (1-2NN), fourth(1-4NN), sixth(1-6NN), eighth(1-
8NN), and ninth(1-9NN) nearest neighbour are shown in Figures 3.2.2 with the red lines, green
lines, blue lines, purple lines and pink lines representing the 1-2NN, 1-4NN, 1-6NN, 1-8NN, and
1-9NN respectively. The analytical phonon dispersion curve of Pd shows that the second
neighbour forces(1-2NN) gives lower frequencies at the transverse acoustic (T) branch about the
X and L points, at the transverse acoustic (T) branch about the W point it is found to give a
higher dispersion than experiment. The frequencies of the fourth(1-4NN) , sixth(1-6NN),
eight(1-8NN) and ninth(1-9NN) neighbour forces are closer to experimental results than those of
Quantum espresso code.

5.0 CONCLUSION

For all the metals studied in this research the LDA gives phonon dispersion slightly higher than
experimental results while the GGAgives slightly lower frequency.

12
For Pb it was observed that the extension to 1-9th neighbor gave slightly close agreement with the
experimental phonon dispersions when compared to the 1 – 8 th neighbor at some symmetry
points. Pb at point LL gave percentage errors of 2.2% and 3.6% for 1 – 9th and 1 – 8th neighbours
respectively. The phonon dispersion curve of lead shows that the inter-atomic forces are of very
long-range nature. The Force constant for neighbor more distant than the fourth neighbor has
distinctly smaller values.

It has been shown for the first time that by extending our calculation from first to ninth
neighbour for Pb, and Pd, there is an improvement in the phonon dispersion curve when
compared with first to eight and fit to fifth neighbours of other researchers respectively.

REFERENCES
Audouze, C., Jollet, F., Torrent, M., and Gonz, X. (2008) Comparison between projector
Augmented – wave and ultra – soft pseudopotential formalisms at the density functional
perturbation theory leve. Phy. Rev. B. 78, 035105
Baroni S., deGironcoli S., Dal CorsoA., and Giannozzi P (2001). Phonons and related crystal

properties from density-functional perturbation theory. Rev Mod Phys 73: 515-562

Bencherif, Y., Boukra, A., Zaoui, A, and Ferhat, A. (2011). Lattice dynamics study of lead

chalcogenides. Elsievier Infra red physics and Technology 54, 39 – 43.

Bertoni, C. M, Bortolani, V, Calandra, C., and Nizzoli, F (1974). Third order perturbation theory

and lattice dynamics of simple metals. J. Phys. F. Met. Phys. 4, 19

Born M., and Huang K. (1954). Dynamical Theory of Crystal lattice (Oxford University Press,

London).

Born M., and Oppenheimer, J. K. (1927). On the quantum theory of molecules. Ann. Physik 84,

457

Brockhouse B.N.,Arase T, Caglioti G., Rao R. K., and Woods A.D.B (1962). Crystal Dynamics

of Lead I. Dispersion Curves at 100ok.Phys. Rev. Vol. 128pp. 1099.

13
Burkel, E., Peisl, J., and Dorner, B. (1987). Observation of inelastic x – ray scattering from

phonons. Europhys Lett. 3, 957 – 961.

Dal corso, A. (2008) Ab initio phono dispersions of face center cubic Pb: Effect of spin orbit

coupling. J. Phys.: Cond. Matter 20. 445202

Dorner, B., Burkel, E., Illini, Th., and Peisl, J., (1987). First measurement of a phonon

dispersion curve by inelastic x – ray scattering. Phys. B. 69, 179 – 183.

Cowley E. R. (1974). A Born-Von Karman Model For Lead. Solid state comm, vol. 14, 587-589

Dreizler, R. M., and Gross, E.K.U., (1990). Density Functional Theory: An approach to the

Quantum many – body problem. Springer, Berlin Germany.

Einstein, A (1905) The motion of elements suspended in static liquids as claimed in molecular

kinetic theory of heat. Annalen der Physik 17, 549 – 560.

Einstein, A (1906). A new determination of the molecular dimensions. Annalen der Physik 19,

289 – 306.

Einstein, A (1907). The Planck theory of radiation and the theory of specific heat. Annalen der

Physik 22, 180 – 190.

Enaroseha O. E. Omamoke and E. G. Akpojotor (2013). Superconductivity Driven

by Magnetic Instability in CeCu2Si2. Advances in Physics Theories

andApplication, Vol.18, 54 – 60.

14
Enaroseha O. E. Omamoke, Obed Oyibo, and N. Okpara. (2021). Analysis of

Ground State Properties of Interacting Electrons in the Anderson Model. The

Journal of Applied Sciences Research, 8(1), 15 – 27.

Enaroseha O. E. Omamoke, Obed Oyibo, Damaris Osiga – Aibangbee and Eno

Odia (2021). Magnetic Phase Diagram in the Periodic Anderson Model
(PAM): An Exact Diagonalization Approach. International Research Journal
of Pure and Applied Physics, Vol. 8(1): 14 – 21
Enaroseha O. E. Omamoke and N. N. Omehe (2020). Heat Transfer in Circular
Tubes with Supercritical Fluid Using the STAR CCM + CFD Code, African
Journal of Research in Physical Science 10, 24 – 31.
Enaroseha, O. E Omamoke, Priscilla O. Osuhor, Obed Oyibo And Ernest O. Ojegu
(2021). Theoretical Study of Phonon Spectra in Aluminium (Al) and
Copper(Cu): Application of Density Functional Theory and Inter– Atomic
Force Constant. Solid State Technology Volume: 64 (2), 1984 - 1999
Enaroseha, O. E Omamoke, Obed Oyibo, Priscilla O. Osuhor, Ovie Oghenerhoro
(2021). Lattice Dynamics in Some FCC Metals: Application of Phonon
Dispersions in Nickel (Ni) and Platinium (Pt). Solid State Technology Vol.
64(2), 4640 - 4655
Omehe N. N. and Enaroseha, O. E Omamoke (2019). Ab Initio Investigation of
AgGa2 and AgGaSe2. International Journal of Engineering Applied Sciences
and Technology, 4 (5), 354 – 360
Enaroseha O. Omamoke, O Oyibo, Augustine O. Nwabuoku and Blessing Odia Ogo
(2022) Single and Multi– Phase Dynamics of the(Anti)Ferromagnetic CeCu2Si2
Systems. Neuroquantology Vol. 20(14), 644 – 649
Enaroseha O. E. Omamoke, Obed Oyibo, Oghenevovwero E. Esi, Edward O. Tuggen
and Jennifer A. Nomuoja (2023) The First Principle Calculation of the Properties
of Aluminium and Gallium Using Density Functional Theory. European
Chemical Bulletin, Vol. 12(5), 290 – 297. Retrieved from Research Square at
https://doi.org/10.21203/rs.3.rs-3102806/v1

Gionnozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C.,Ceresol D., Chiarotti G.,

Cococcioni M., Dabo I., Corso A., de Goroncoli S., Fabris S.,Gebauer R., Gerstmann U.,

15
 Gougoussis C., Kokalj A., Lazzeri M ., Martin- samos L., Marzari N., Mauri F.,

Mazzarello R., Paolini S., Pasquarello A., Paulatto L., Sbraccia C., Scandolo S.,

Sclauzero G., Seitsonen A P., Smogunov A., Umari P., Wentzcovitch R.M.,(2009)

QUANTUM ESPRESSO: a modular and open-source software project for quantum

simulations of materials. J Phys. Cond. Matter 21(39): 395502

Grabowski G., Hickel T., and Neugebauer J.,(2007). Ab initio study of the thermodynamic

properties of non-magnetic elementary fcc metals. Exchange-correlation-related error

bars and chemical trends. Phys. Rev. B. 76 024309.

Kazanc S., and Ozgen S., (2008). An Investigation of Temperature effect on a phonon dispersion

spectra of Ni by Molecular Dynamics simulation. Turk.J.Phys. 32, 315-322.

Kittel C. (1996). Introduction to Solid State Physics, 7th edition. John Wiles &Sons, New York.

Lin. G. (2005). Investigation of properties in barium chalcogenidea from first principles

calculations. Unpublished Ph.D Thesis submitted to the Department of Physics, Federal

University of Agriculture, Abeokuta.

MartinR.M.(2004). Electronic Structure: Basic theory and practical methods. Cambridge

University press United Kingdom, 1st edition pg173.

Miller A.P.,and Brockhouse B.N. (1971). Crystal dynamics and electronic specific heat of

palladium and Copper. Canadian Journal of Physics, 49, 704 – 723.

Perdew J. P and Zunger A., (1981). Self-Interaction Correction to density-functional

approximation for many-electron systems. Phys. Rev. B 23, 5048

16
Perdew J.P., Burke, K., and Ernzerhof M.,(1996). Generalized Gradient Approximation Made

Simple. Phys. Rev. Lett. 77, 3865

Ruf, T., Serrano, J., Cardona, M., Pavone, P., Pabst, M., Suski, T., and Leszczynski (2001).

Phonon dispersion curves in Wurtzite – structure GaN: Determined by x – ray scattering.

Phy. Rev. Lett. 86, 906 – 909.

Slater, J. C. (1963). Quantum theory of molecules and solids. McGraw - Hill

Srivastava G. P (1990). The Physics of Phonons, Hilger, Bristol

Stewart, D. A (2008). Ab – initio investigation of phonon dispersion and anomalies in Palladium.

New J. of Phy. 10, 043025 – 043033.

Vosko S.H., Taylor R., and Keech G.H. (1965). The influence of the Electron-ion interaction on

the phonon frequencies of simple metals Na, Al, and Pb. Can. J. Phys. 431187.

Ziman, J. M. (1965). Principles of the theory of solids. American Journal of Physics 33, 349.

17