Electronic properties of twin boundaries and twinning superlattices in diamond-type and zinc-blende-type semiconductors

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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A transition path from the zinc-blende to the NaCl type

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.2000.215.6.335 ◽

2000 ◽

Vol 215 (6) ◽

Cited By ~ 17

Author(s):

Heidrun Sowa

Keyword(s):

Sphere Packing ◽

Sphere Packings ◽

Transition Path ◽

Homogeneous Sphere ◽

Zinc Blende ◽

Wyckoff Position ◽

Silicon And Germanium ◽

Binary Compounds ◽

Diamond Configuration ◽

Diamond Type

In order to find a transition path from the zinc-blende to the NaCl type both structures are described with the aid of heterogeneous sphere packings. If all atoms in such crystal structures are replaced by like ones, atomic arrangements result that correspond to homogeneous sphere packings belonging to the diamond type or forming a cubic primitive lattice, respectively.It is shown, that a diamond configuration may be deformed into a cubic primitive lattice within the Wyckoff position Imma 4(e) mm2 0,¼,z. The corresponding phase transition in binary compounds from the zinc-blende to the NaCl type can be described as a deformation of a heterogeneous sphere packing in the subgroup Imm2 of Imma. Since no bonds have to be broken this type of transition is displacive.In addition, structural relations between high-pressure phases of semiconductors like silicon and germanium and related AB compounds are shown.

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A detailed first principle study on the structural, elastic, and electronic properties of indium arsenide (InAs) under induced pressure

Canadian Journal of Physics ◽

10.1139/cjp-2015-0275 ◽

2016 ◽

Vol 94 (3) ◽

pp. 254-261

Author(s):

Kh. Kabita ◽

M. Jameson ◽

B.I. Sharma ◽

R.K. Brojen ◽

R.K. Thapa

Keyword(s):

Electronic Properties ◽

Indium Arsenide ◽

Rock Salt ◽

Density Functional ◽

Structural Phase ◽

Theoretical Data ◽

Partial Density ◽

Electronic Band ◽

Zinc Blende ◽

Salt Structure

An ab initio calculation of the structural, elastic, and electronic properties of indium arsenide (InAs) under induced pressure is investigated using density functional theory with modified Becke–Johnson potential within the generalised gradient approximation of the Perdew–Burke–Ernzerhof scheme. The lattice parameters are found to be in good agreement with experimental and other theoretical data. The pressure-induced structural phase transition of InAs zinc blende to rock salt structure is found to occur at 4.7 GPa pressure with a 17.2% of volume collapse. The elastic properties of both the zinc blende and rock salt structures at different pressures are studied. The electronic band structures at different pressures for both the structures are investigated using the total and partial density of states. The energy band gap of the InAs zinc blende phase is increased with increasing pressure while in rock salt the phase the conduction band crosses towards the valence band and thus shows metallic behaviour.

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Electronic properties of zinc-blende Scx Ga1−xN

physica status solidi (b) ◽

10.1002/pssb.200541493 ◽

2006 ◽

Vol 243 (12) ◽

pp. 2780-2787 ◽

Cited By ~ 17

Author(s):

A. Ben Fredj ◽

Y. Oussaifi ◽

N. Bouarissa ◽

M. Said

Keyword(s):

Electronic Properties ◽

Zinc Blende

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Plane-wave pseudopotential study on mechanical and electronic properties for group III-V binary phases

MRS Proceedings ◽

10.1557/proc-743-l11.38 ◽

2002 ◽

Vol 743 ◽

Author(s):

S. Q. Wang ◽

H. Q. Ye

Keyword(s):

Bulk Modulus ◽

Electronic Properties ◽

Density Functional ◽

High Pressures ◽

Lattice Structure ◽

Structure Variation ◽

Group Iii ◽

Zinc Blende ◽

Structural And Electronic Properties ◽

Atom Configuration

ABSTRACTThe result of first-principles density functional calculations of the bulk modulus and related structural and electronic properties of the total 25 group III-V binary phases with zinc-blende and wurtzite structures are presented. The behavior of energy band structure variation under high pressures is also studied. It is found that the bulk modulus is more sensitive to the local atom configuration than the lattice structure. The crystallographic geometry plays an important role in the electronic property of these phases.

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