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Cited by 344 publications
(75 citation statements)
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“…(iii) The single-peak valence densities reported by Chelikowsky & Cohen (1974) are the result of the use of soft core pseudopotentials (Hamann, 1979), and are not supported by the present experimental analysis.…”
Section: Discussioncontrasting
confidence: 52%
See 1 more Smart Citation
“…(iii) The single-peak valence densities reported by Chelikowsky & Cohen (1974) are the result of the use of soft core pseudopotentials (Hamann, 1979), and are not supported by the present experimental analysis.…”
Section: Discussioncontrasting
confidence: 52%
“…Similar maps of Pval(r) have been reported by Ihm & Cohen (1980), Baldereschi, Maschke, Milchev, Pickenhain & Unger (1981), Bertoni, Bortolani, Calandra & Nizzoli (1973) and Walter & Cohen (1971). Hamann (1979) demonstrated that the single peak in the valence densities obtained by these authors largely results from their use of soft-core pseudopotentials. Pval(r) maps obtained by Hamann via use of both a hard-core pseudopotential (strongly repulsive near the nucleus) and a full potential both display rectangular bond contours, with a relatively flat maximum.…”
Section: (I) Deformation Densitysupporting
confidence: 61%
“…The electronic structure calculations for anhydrous alkali metals oxalates have been performed using WIEN2k FP-LAPW (Full Potential Linearized Augmented Plane Wave Method) package [23], within Density Functional Theory (DFT) formalism [24][25][26][27][28][29]. All calculations have been carried out for five different oxalates (Li, Na, K, Rb, Cs).…”
Section: Computational Detailsmentioning
confidence: 99%
“…Within FLAPW, 30,31 space is partitioned into the muffintin ͑MT͒ spheres centered around atoms and the interstitial ͑INT͒ region. Consequently, M mn ͑k,b͒ has contributions from both,…”
Section: Calculation Of M Mn (Kb) Within the Flapw Formalismmentioning
confidence: 99%