scholarly journals Investigation of Band Structure of ZrNiSn1-xGax Semiconductor Solid Solution

2017 ◽  
Vol 18 (2) ◽  
pp. 187-193
Author(s):  
L.P. Romaka ◽  
Yu.V. Stadnyk ◽  
V.V. Romaka ◽  
V.Ya. Krayovsky ◽  
P.-F. Rogl ◽  
...  
Keyword(s):  
Solid Solution ◽  
Band Structure ◽  
Fermi Level ◽  
Crystal Lattice ◽  
Crystallographic Site ◽  
Simultaneous Generation ◽  
Band Structure Calculations ◽  
Semiconductor Solid Solution ◽  
Donor Acceptor ◽  
Structure Calculations

The mechanism of simultaneous generation of donor-acceptor pairs in ZrNiSn1-xGax semiconductor solid solution is established. The modeled distribution of atoms in the crystal lattice of ZrNiSn1-xGax showed that the speed of movement of Fermi level εF, obtained from the band structure calculations is in agreement with experimental extracted from lnρ(1/T) dependencies. It is shown that with substitution of Sn (5s25p2) with Ga (4s24p1) atoms in 4b crystallographic site both acceptor and donor (vacancies in 4b site) defects are generated.

PHYSICAL PROPERTIES OF AuAl2, AuGa2, AuIn2, AND PtGa2

1994 ◽  
Vol 08 (21n22) ◽  
pp. 1297-1318 ◽  
Author(s):  
LI-SHING HSU
Keyword(s):  
Thin Film ◽  
Optical Properties ◽  
Band Structure ◽  
Physical Properties ◽  
Fermi Level ◽  
Density Of States ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Film Form

The structural, electronic, magnetic, and optical properties of AuAl 2, AuGa 2, AuIn 2, and PtGa2 are reviewed. These experimental results are compared with the values of the density of states at the Fermi level derived from band-structure calculations. The so-called “ AuGa 2 dilemma” and the controversial positions of the Au 5d bands in AuAl 2, AuGa 2, and AuIn 2 are discussed. The physical properties of PtGa 2 are summarized and compared with those of the Au intermetallic compounds. Recent researches on the growth and characterization of these compounds in thin-film form are also presented.

scholarly journals Investigation of Crystal and Electronic Structures Features of Hf1-xTmxNiSn Semiconductor Solid Solution

2016 ◽  
Vol 17 (2) ◽  
pp. 212-221
Author(s):  
L.P. Romaka ◽  
P.-F. Rogl ◽  
A.M. Нoryn ◽  
V.Ya. Krayovskyy ◽  
Yu.V. Stadnyk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Electronic Structures ◽  
Energy State ◽  
Structural Defects ◽  
Crystallographic Site ◽  
Simultaneous Generation ◽  
Semiconductor Solid Solution ◽  
Crystal Structural

The features of structural, energy state and electrokinetic characteristics were investigated for Hf1‑xTmxNiSn solid solution in the range: T = 80 - 400 K, x = 0 - 0.40. It was confirmed partly disorder crystal structure of HfNiSn compound as a result of occupation in the 4a crystallographic site of Hf (5d26s2) atoms by Ni (3d84s2) ones up to ~ 1 % that generates in the crystal structural defects of donor nature. It was shown that introduction of Tm atoms ordered crystal structure (“healing” of structural defects). It was established mechanisms of simultaneous generation of structural defects as acceptors by substitution of Hf (5d26s2) by Tm (4f135d06s2) atoms, and the donor nature defects as a result of the appearance of vacancies in the Sn (4b) atoms sites, which determines the mechanisms of conductivity for Hf1-xTmxNiSn.

NaGe6As6: Insertion of sodium into the layered semiconductor germanium arsenide GeAs

2016 ◽  
Vol 71 (5) ◽  
pp. 375-380 ◽  
Author(s):  
Mansura Khatun ◽  
Arthur Mar
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Band Gap ◽  
Electronic Band Structure ◽  
Structure Type ◽  
Monoclinic Structure ◽  
Layered Semiconductor ◽  
Electronic Band ◽  
Band Structure Calculations ◽  
Structure Calculations

AbstractNaGe6As6 is a ternary arsenide prepared by reaction of the elements at 650 °C. It crystallizes in a new monoclinic structure type [space group C2/m, Z = 2, a = 22.063(2), b = 3.8032(4), c = 7.2020(8) Å, β = 92.7437(15)°] that can be considered to be derived by inserting guest Na atoms between [Ge6As6] layers identical to those found in the layered binary arsenide GeAs. An unusual feature in both structures is the presence of ethane-like Ge2As6 units in staggered conformation, with Ge–Ge dumbbells oriented either parallel or perpendicular to the layers. Electronic band structure calculations have shown that the electron excess in NaGe6As6 is accommodated by raising the Fermi level across a 0.6 eV band gap in semiconducting GeAs so that it cuts the bottom of the conduction band, resulting in an n-doped semiconductor.

Ab Initio Calculations of Structural Energetics of Transition-Metal Aluminides and Silicides

1990 ◽  
Vol 213 ◽  
Author(s):  
A. E. Carlsson ◽  
P. J. Meschter
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Ab Initio Calculations ◽  
Fermi Level ◽  
Ab Initio ◽  
Density Of States ◽  
Band Structure Calculations ◽  
Total Energies ◽  
Metal Aluminides ◽  
Structure Calculations

ABSTRACTTotal energies of binary and ternary -metral trialminides in the L12DO22 Do23Structures and binary Transition- metal disilicides in the C1lb, C40, C54, and C49 structures have been obtained by ab initio band-structure calculations. In aluminides the tetragonal Do22 and Do23 structures are stabilized relative to cubic L12P and in silicides the hexagonal C40 structure is stabilized relative to orthorhombic C54 and tetragonal C11b relative to C40, as the transition-metal d-electron count increases. The observed easier stabilization of L12 in Ti(AI,Fe) 3 relative to Nb(AI,Fe)is justified by the calculations. Location of the Fermi level in a quasigap in the density of states distribution rationalizes the observed structural stabilities in aluminides but not in silicides.

Intermetallic solid solution Fe1−xCoxGa3: Synthesis, structure, NQR study and electronic band structure calculations

2012 ◽  
Vol 194 ◽  
pp. 361-368 ◽  
Author(s):  
V.Yu. Verchenko ◽  
M.S. Likhanov ◽  
M.A. Kirsanova ◽  
A.A Gippius ◽  
A.V. Tkachev ◽  
...  
Keyword(s):  
Solid Solution ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Band Structure Calculations ◽  
Structure Calculations

scholarly journals Fermi surface of the skutterudite CoSb3 : Quantum oscillations and band-structure calculations

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
M. Naumann ◽  
P. Mokhtari ◽  
Z. Medvecka ◽  
F. Arnold ◽  
M. Pillaca ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Quantum Oscillations ◽  
Band Structure Calculations ◽  
Structure Calculations

Extrinsic photonic band structure calculations of a doped semiconductor under an external magnetic field

2008 ◽  
Vol 372 (31) ◽  
pp. 5224-5228 ◽  
Author(s):  
Renlong Zhou ◽  
Xuewen Wang ◽  
Bingju Zhou ◽  
Yongyi Gao ◽  
Xiaojuan Liu ◽  
...  
Keyword(s):  
Magnetic Field ◽  
External Magnetic Field ◽  
Band Structure ◽  
Photonic Band Structure ◽  
Band Structure Calculations ◽  
Photonic Band ◽  
Structure Calculations

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

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