@article {1419,
	title = {Lattice dynamics and thermodynamic properties of NaAlH(4): Density-functional calculations using a linear response theory},
	journal = {Physical Review B},
	volume = {73},
	number = {18},
	year = {2006},
	note = {<p>ISI Document Delivery No.: 048MDTimes Cited: 14Cited Reference Count: 33Cited References:      Gomes S, 2005, J ALLOY COMPD, V390, P305, DOI 10.1016/j.jallcom.2004.08.036     Ke XZ, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024117     Majzoub EH, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024118     Peles A, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.165105     Iniguez J, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.060101     Ozolins V, 2004, J ALLOY COMPD, V375, P1, DOI 10.1016/j.jallcom.2003.11.154     Ross DJ, 2004, CHEM PHYS LETT, V388, P430, DOI 10.1016/j.cplett.2004.03.039     Aguayo A, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.155103     Hauback BC, 2003, J ALLOY COMPD, V358, P142, DOI 10.1016/S0925-8388(03)00136-1     Opalka SM, 2003, J ALLOY COMPD, V356, P486, DOI 10.1016/S0925-8388(03)00364-5     Vajeeston P, 2003, APPL PHYS LETT, V82, P2257, DOI 10.1063/1.1566086     ZUTTEL A, 2003, MATER TODAY, V6, P24, DOI 10.1016/S1369-7021(03)00922-2     Gonze X, 2002, COMP MATER SCI, V25, P478, DOI 10.1016/S0927-0256(02)00325-7     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     Jensen CM, 2001, APPL PHYS A-MATER, V72, P213, DOI 10.1007/s003390100784     Gross KJ, 2000, J ALLOY COMPD, V297, P270, DOI 10.1016/S0925-8388(99)00598-8     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     PULLUMBI P, 1994, J CHEM PHYS, V101, P3610, DOI 10.1063/1.467546     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BELSKII VK, 1983, RUSS J INORG CHEM, V28, P1528     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     BONNETOT B, 1980, J CHEM THERMODYN, V12, P249, DOI 10.1016/0021-9614(80)90043-9     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     LAUHER JW, 1979, ACTA CRYSTALLOGR B, V35, P1454, DOI 10.1107/S0567740879006701     SHIRK AE, 1973, J AM CHEM SOC, V95, P5904, DOI 10.1021/ja00799a013     TEMME FP, 1973, J CHEM SOC FARAD T 2, V69, P783, DOI 10.1039/f29736900783     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     BORN M, 1954, DYNAMICAL THEORY CRY     HERZBERG G, 1945, MOLECULAR SPECTRA MO, V2, P100     LINDEMANN FA, 1910, Z PHYS, V11, P609     LOVVIK OM, IN PRESS J MAT RESPeles, A. Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK</p>
},
	month = {May},
	pages = {11},
	type = {Article},
	abstract = {<p>We present a first-principles investigation of the lattice dynamics and thermodynamical properties of a complex hydride NaAlH(4), a promising material for hydrogen storage. The calculations are performed within the density-functional-theory framework and using a linear response theory. Calculations of the phonon spectrum, Born effective charges Z(*), and dielectric constants in high and low frequency limits are reported. The mode characters of the zone-center phonons, including the LO-TO splitting, are identified and compared to the experiment. The quasiharmonic approach is used to study thermal expansion as well as the mean square displacement of each atom as a function of temperature. A connection is established between the latter and the melting point. The inclusion of the zero-point motion leads to an expanded lattice compared to the static lattice, while the low frequency oscillations are found to play an important role in the melting and decomposition of NaAlH(4).</p>
},
	keywords = {ELECTRON-GAS, HYDROGEN-STORAGE MATERIALS, PSEUDOPOTENTIALS, RAMAN, SCATTERING, SODIUM ALUMINUM-HYDRIDE, TETRAHYDROALUMINATE, X-RAY-DIFFRACTION},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000237950300050},
	author = {Peles, A. and Chou, M. Y.}
}
