scholarly journals Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

2012 ◽  
Vol 2012 ◽  
pp. 1-5 ◽  
Author(s):  
Hamsa Naji Nasir ◽  
Mudar A. Abdulsattar ◽  
Hayder M. Abduljalil
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Valence Band ◽  
Density Functional ◽  
Energy Gap ◽  
Unit Cell ◽  
Large Unit ◽  
Geometrical Optimization ◽  
Large Unit Cell ◽  
Core Part

Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

Electronic Structure of Complex Bismuth Chalcogenides and Other Narrow-Gap Thermoelectric Materials

1998 ◽  
Vol 545 ◽  
Author(s):  
S. D. Mahanti ◽  
P. Larson ◽  
Duck-Young Chung ◽  
S. Sportouch ◽  
M. G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Thermoelectric Materials ◽  
Density Functional ◽  
Energy Gap ◽  
Full Potential ◽  
Narrow Gap ◽  
Gap Formation ◽  
Generalized Gradient ◽  
Physical Reason

AbstractThere is considerable current effort to discover new thermoelectric materials with a high figure of merit Z. Some of these new materials are narrow-gap semiconductors with rather complex crystal structures. In this paper we discuss the results of electronic structure calculations in two classes of such systems. The first class consists of BaBiTe3, a structural and chemical derivative of the well-studied Bi2Te3. Similarities and differences in the band structures of these two systems are discussed. The second class consists of half-Heusler or “stuffed”-NaCl compounds MNiX, where M is Y, La, Lu, Yb, and X is a pnictogen; As, Sb, Bi. To understand the physical reason behind the energy gap formation, we compare the electronic structure of YNiSb with that of an isoelectronic system ZrNiSn, another isostructural compound of thermoelectric interest. These calculations were carried out within density functional theory (in generalized gradient approximation) using self-consistent full-potential LAPW method. Energy gaps and effective masses associated with the conduction band minimum and valence band maximum have been calculated and these quantities have been used to estimate transport properties. Large room temperature thermopower values in Bi2Te3 and BaBiTe3 can be understood in terms of multiple conduction and valence band extrema whereas similar large values in ZrNiSn and other half-Heusler compounds can be ascribed to large electron and hole effective mass.

scholarly journals Neutron diffractometer covering protein crystals with large unit cell at J-PARC

2014 ◽  
Vol 70 (a1) ◽  
pp. C1746-C1746
Author(s):  
Kazuo Kurihara ◽  
Katsuaki Tomoyori ◽  
Taro Tamada ◽  
Ryota Kuroki
Keyword(s):  
Cell Volume ◽  
Unit Cell Volume ◽  
Structural Information ◽  
Unit Cell ◽  
Proton Accelerator ◽  
Neutron Guide ◽  
Time Dimension ◽  
Hydrogen Atoms ◽  
Large Unit ◽  
Large Unit Cell

The structural information of hydrogen atoms and hydration waters obtained by neutron protein crystallography is expected to contribute to elucidation of protein function and its improvement. However, many proteins, especially membrane proteins and protein complexes, have larger molecular weight and then unit cells of their crystals have larger volume, which is out of range of measurable unit cell volume for conventional diffractometers. Therefore, our group had designed the diffractometer which can cover such crystals with large unit cell volume (target lattice length: 250 Å). This diffractometer is dedicated for protein single crystals and has been proposed to be installed at J-PARC (Japan Proton Accelerator Research Complex). Larger unit cell volume causes a problem to separate spots closer to each other in spatial as well as time dimension in diffraction images. Therefore, our proposed diffractometer adopts longer camera distance (L2 = 800mm) and selects decoupled hydrogen moderator as neutron source which has shorter pulse width. Under the conditions that L1 is 33.5m, beam divergence 0.40and crystal edge size 2mm, this diffractometer is estimated to be able to resolves spots diffracted from crystals with a lattice length of 220 Å in each axis at d-space of 2.0 Å. In order to cover large neutron detecting area due to long camera distance, novel large-area detector (larger than 300mm × 300mm) with a spatial resolution of better than 2.5mm is under development. More than 40 these detectors plan to be installed, providing the total solid angle coverage of larger than 33%. For neutron guide, ellipsoidal supermirror is considered to be adopted to increase neutron flux at the sample position. The final gain factor of this diffractometer is estimated to be about 20 or larger as compared with BIX-3/4 diffractometers operated in the research reactor JRR-3 at JAEA (Japan Atomic Energy Agency) [1,2].

Electronic Structure Of (AgSb)xPbn-2xTen

2003 ◽  
Vol 793 ◽  
Author(s):  
Daniel I Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Two Component System ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Salt Structure ◽  
Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

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