High resolution electron density distribution determination for GaAs and CdTe

Kajitani, Tsuyoshi; Ramachandran, K.; Ono, Yasuhiro; Ohno, Kaoru; Isshiki, Minoru

doi:10.1016/s0022-0248(01)01107-1

Cited by 21 publications

(13 citation statements)

References 18 publications

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“…The refined parameters in the maximum entropy method (MEM) studies have also been reported. The qualitative and quantitative electron distribution of the atoms in crystalline materials was studied using maximum entropy formalism, because it provides less biased information on the electron densities of the crystals compared to conventional Fourier synthesis [10][11][12][13][14][15]. Fourier synthesis of electron densities can be of useful in picturizing the bonding between two atoms.…”

Section: Introductionmentioning

confidence: 99%

Local structure of the thermoelectric material Mg2Si using XRD

Saravanan¹,

Robert²

2009

Journal of Alloys and Compounds

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Section: Introductionmentioning

confidence: 99%

Local structure of the thermoelectric material Mg2Si using XRD

Saravanan¹,

Robert²

2009

Journal of Alloys and Compounds

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“…The maximum entropy method (MEM) calculations have been very powerful for obtaining reasonable electron distributions, 8 but supercomputers were needed to proceed with the MEM calculation for the single crystal diffraction data. In this work, the MEM calculation was carried out using a personal computer equipped with two high-performance CPU units.…”

Section: Maximum Entropy Methodsmentioning

confidence: 99%

Electron Density Distribution in Mn4Si7

Kajitani

Shishido

Okada

2010

Journal of Elec Materi

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Single crystal diffraction measurements were successfully carried out for spherical fine grains grown as single crystals of 0.05-0.2 mm in diameter. Local modulations in the silicon layers were also observed by means of highresolution electron microscopy. The metallic tin-flux technique was used for crystal growth. The Fourier synthesis and maximum entropy method (MEM) were applied to x-ray diffraction data to obtain electron density distribution maps. Mn 4 Si 7 is one of the most promising p-type thermoelectrics useable from 400 K to 700 K. The crystal structure is described in terms of a chimneyladder structure. The doping effect, by which the system becomes n-type and a structure modulation occurs, was reported by our group previously. The resultant electron density maps were compared with those from the band calculation. The MEM calculation shows the displacement of silicon positions.

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“…Several research groups [22][23][24][25][26][27] have clearly demonstrated that the MEM [19] can very well be used to characterize bonding electrons between the atoms and the electron density distribution. The advantage of this method is the clear visualization of bonding nature and the distribution of electrons in the bonding region with more accuracy.…”

Section: Electron Density Analysismentioning

confidence: 99%

Structure and charge density of Ce doped gadolinium gallium garnet (GGG)

Thirumalaisamy

Saravanakumar

Butkutė

et al. 2015

J Mater Sci: Mater Electron

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Nanocrystalline powders of cerium doped gadolinium gallium garnet (Gd 3 Ga 5 O 12 , GGG) powders were prepared by an aqueous sol-gel method. Effects of Ce doping on the microstructure, band gap energy and electron density distributions of the grown Gd 3-x Ce x Ga 5 O 12 (x = 0.5, 1 and 3) have been studied by means of scanning electron microscopy, diffuse reflectance spectroscopy, X-ray diffraction techniques and the maximum entropy method (MEM). The mid bond densities between different atoms of Gd 3-x Ce x Ga 5 O 12 (x = 0.5, 1 and 3) obtained from 1D electron density profiles are analyzed.

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High resolution electron density distribution determination for GaAs and CdTe

Cited by 21 publications

References 18 publications

Local structure of the thermoelectric material Mg2Si using XRD

Local structure of the thermoelectric material Mg2Si using XRD

Electron Density Distribution in Mn4Si7

Structure and charge density of Ce doped gadolinium gallium garnet (GGG)

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