2010
DOI: 10.1103/physrevb.82.134207
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Ab initiocalculation of phonon dispersions in size-mismatched disordered alloys

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Cited by 16 publications
(19 citation statements)
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“…Similar findings have been reported for random FCC NiPt and CuAu alloys. [22][23][24] Our results indicate that such counteractions are also present in multicomponent alloys.…”
Section: Binarysupporting
confidence: 53%
See 1 more Smart Citation
“…Similar findings have been reported for random FCC NiPt and CuAu alloys. [22][23][24] Our results indicate that such counteractions are also present in multicomponent alloys.…”
Section: Binarysupporting
confidence: 53%
“…Previous works addressing phonons in disordered alloys have been mostly limited to binaries. [22][23][24][25][26][27] A few works have been devoted to vibrational properties of multi-component alloys, 16,[28][29][30][31] but were mainly focused on integrated quantities such as the phonon density of states 28 or thermodynamic properties such as lattice specific heat, typically derived from simplified Debye-like models. 29,30 Phonon spectra and in particular mass and force constant induced phonon broadening remain unexplored.…”
Section: Introductionmentioning
confidence: 99%
“…In recent years, novel multi-reference approaches based on the density-matrix renormalization group (DMRG) algorithm [1,2] have been introduced into the theoretical chemical community for static quantum chemical calculations and real-time electronic wavefunction evolution [38][39][40]. DMRG, first developed by White in 1992, uses the eigenvalues of the subsystem's reduced density matrix as the decimation criterion of the Hilbert space, and is regarded as an efficient alternative to full configuration interaction (FCI) in quantum chemical descriptions.…”
Section: Introductionmentioning
confidence: 99%
“…Since the current phonon modes are obtained under the harmonic approximation, these linewidths originate not from the phonon anharmonicity but from the variations of atomic masses and force constants among the atomic sites due to the chemical disorder in Cu 0.75 Au 0.25 . Actually, the atomic mass of Au rel- [22], and blue dashed curves represent the result calculated using the ICPA method [23].…”
Section: Resultsmentioning
confidence: 99%
“…G k is decomposed using the coset representatives {R j |w j } relative to T , as shown in Eq. (23). The coset representatives satisfy the following multiplication rule;…”
Section: Appendix A: Transformation Of Functionsmentioning
confidence: 99%