PRESSURE-INDUCED METALLIZATION AND SUPERCONDUCTIVITY IN InP AND InN

The electronic band structure, structural phase transition, metallization and superconducting transition of cubic zinc blende-type indium phosphide ( InP ) and indium nitride ( InN ), under pressure, are studied using TB-LMTO method. These indium compounds become metals and superconductors under high pressure but before that they undergo structural phase transition from ZnS to NaCl structure. The ground-state properties and band gap values are compared with the experimental and previous theoretical results. From our analysis, it is found that the metallization pressure increases with increase of lattice constant. The superconducting transition temperatures (Tc) of InP and InN are obtained as a function of pressure for both the ZnS and NaCl structures and these compounds are identified as pressure-induced superconductors. When pressure is increased Tc increases in both the normal ( ZnS ) and high pressure ( NaCl ) structures. The dependence of Tc on electron–phonon mass enhancement factor λ shows that InP and InN are electron–phonon mediated superconductors. The non-occurrence of metallization, phase transition and onset of superconductivity simultaneously in InP and InN are confirmed.

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BAND STRUCTURE, METALLIZATION AND SUPERCONDUCTIVITY OF InP AND InN UNDER HIGH PRESSURE

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612500022 ◽

2012 ◽

Vol 11 (01) ◽

pp. 19-33 ◽

Cited By ~ 4

Author(s):

A. AMAL RAJ ◽

C. NIRMALA LOUIS ◽

V. REJILA ◽

K. IYAKUTTI

Keyword(s):

Phase Transition ◽

High Pressure ◽

Band Structure ◽

Structural Phase Transition ◽

Electronic Band Structure ◽

Indium Nitride ◽

Structural Phase ◽

Superconducting Transition ◽

Electronic Band ◽

Lmto Method

The electronic band structure, structural phase transition, metallization and superconducting transition of cubic zinc blende type indium phosphide (InP) and indium nitride (InN), under pressure, are studied using FP-LMTO method. These indium compounds become metals and superconductors under high pressure but before that they undergo structural phase transition from ZnS to NaCl structure. The ground state properties and band gap values are compared with the experimental and previous theoretical results. From our analysis, it is found that the metallization pressure increases with increase of lattice constant. The superconducting transition temperatures (Tc) of InP and InN are obtained as a function of pressure for both the ZnS and NaCl structures and these compounds are identified as pressure induced superconductors. When pressure is increased Tc increases in both the normal ( ZnS ) and high pressure ( NaCl ) structures. The dependence of Tc on electron–phonon mass enhancement factor λ shows that InP and InN are electron–phonon mediated superconductors. The non-occurrence of metallization, phase transition and onset of superconductivity simultaneously in InP and InN is confirmed.

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BAND STRUCTURE, METALLIZATION, AND SUPERCONDUCTIVITY OF GaAs AND InAs UNDER HIGH PRESSURE

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633607003416 ◽

2007 ◽

Vol 06 (04) ◽

pp. 833-843 ◽

Cited By ~ 2

Author(s):

A. AMALRAJ ◽

C. NIRMALA LOUIS ◽

SR. GERARDIN JAYAM

Keyword(s):

Phase Transition ◽

High Pressure ◽

Band Structure ◽

Structural Phase Transition ◽

Electronic Band Structure ◽

Structural Phase ◽

Normal Structure ◽

Superconducting Transition ◽

Electronic Band ◽

Phase Transition Pressure

The electronic band structure, metallization, structural phase transition, and superconductivity of cubic zinc blende type GaAs and InAs are investigated. The equilibrium lattice constant, bulk modulus, and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) get enhanced after metallization, which leads to the superconductivity in GaAs and InAs . The superconducting transition temperatures (T c ) of GaAs and InAs are obtained as a function of pressure for both the ZnS and NaCl structures. GaAs and InAs come under the class of pressure-induced superconductors. When pressure is increased T c increases in both the normal and high pressure-structures. The dependence of T c on electron–phonon mass enhancement factor λ shows that GaAs and InAs are electron–phonon-mediated superconductors. Also, it is found that GaAs and InAs retained in their normal structure under high pressure give appreciably high T c .

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Zinc-blende to rock-salt structural phase transition of BP and BAs under high pressure

Chemical Physics ◽

10.1016/j.chemphys.2013.09.008 ◽

2013 ◽

Vol 426 ◽

pp. 1-8 ◽

Cited By ~ 10

Author(s):

Madhu Sarwan ◽

Purvee Bhardwaj ◽

Sadhna Singh

Keyword(s):

Phase Transition ◽

High Pressure ◽

Structural Phase Transition ◽

Rock Salt ◽

Structural Phase ◽

Zinc Blende

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High pressure structural phase transition and elastic properties of ZnSexTe1−x semiconducting compounds

International Journal of Modern Physics B ◽

10.1142/s0217979219502503 ◽

2019 ◽

Vol 33 (22) ◽

pp. 1950250

Author(s):

Saligram Verma ◽

Arvind Jain ◽

K. K. Choudhary ◽

Netram Kaurav

Keyword(s):

Crystal Structure ◽

Phase Transition ◽

Phase Diagram ◽

High Pressure ◽

Phase Transformation ◽

Structural Phase Transition ◽

Rock Salt ◽

Structural Phase ◽

Volume Phase ◽

Zinc Blende

This paper discusses the high pressure-dependent crystal structure phase transformation and elastic behavior of ZnSe[Formula: see text]Te[Formula: see text] (x = 0.0, 0.2, 0.55, 0.81, 0.93 and 1.0) by speculating effective interionic interaction potential (EIoIP), that contains long-range type Coulomb force, short-range overlap repulsion of the Hafemeister and Flygare types and the van der Waals (vdW) interaction. The assessed values of structural phase transition pressure and the considerable volume discontinuity associated with the pressure–volume phase diagram support the structural phase transformation from zinc blende (B3) type to rock-salt (B1) type crystal structure. The equation of state curves (relationship between V(p)/V(0) and pressure in the pressure–volume phase diagram) for both the zinc blende (B3) and rock-salt (B1) structures is in reasonably good agreement with that of experimental observations. Moreover, systematic variations of the second-order elastic constants (SOEC) with pressure have been found to follow systematic trends showed by the other systems with B3 type to B1 type pressure-dependent structural phase transition.

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PRESSURE INDUCED STRUCTURAL PHASE TRANSITION AND SUPERCONDUCTIVITY IN TITANIUM METAL

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633609004551 ◽

2009 ◽

Vol 08 (01) ◽

pp. 85-99

Author(s):

A. AMAL RAJ

Keyword(s):

Phase Transition ◽

Band Structure ◽

Density Of States ◽

Structural Phase Transition ◽

High Pressures ◽

Structural Phase ◽

Normal Pressure ◽

Present Calculation ◽

Superconducting Transition ◽

Electronic Band

The electronic band structure, density of states, structural phase transition, and superconducting transition temperature under normal and high pressures are reported for titanium ( Ti ). The normal pressure band structure and density of states of hcp- Ti agree well with the previous calculations. The high pressure band structure exhibits significant deviations from the normal pressure band structure due to s, p → d transition. On the basis of band structure and total energy results obtained using full potential linear muffin-tin orbital method (FP LMTO), we predict a phase transformation sequence of α (hcp) → ω (hexagonal) → γ (distorted hcp) → β (bcc) in titanium under pressure. From our analysis we predict a δ (distorted bcc) phase which is not stable at any high pressures. According to the present calculation, at normal pressure, the superconducting transition of hcp- Ti occurs at 0.36 K which is in agreement with the experimental observation of 0.4 K. When the pressure is increased, it is predicted that, Tc increases at a rate of 3.123 K/Mbar in hcp- Ti . On further increase of pressure Tc begins to decrease at a rate of 1.464 K/Mbar.

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Ab Initio Study on the Electronic Band Structure, Density of States, Structural Phase Transition and Superconductivity of Zirconium

Universal Journal of Chemistry ◽

10.13189/ujc.2013.010207 ◽

2013 ◽

Vol 1 (2) ◽

pp. 64-70

Author(s):

G. Jency ◽

S. Sutha Kumari

Keyword(s):

Phase Transition ◽

Band Structure ◽

Ab Initio ◽

Density Of States ◽

Structural Phase Transition ◽

Electronic Band Structure ◽

Structural Phase ◽

Ab Initio Study ◽

Electronic Band ◽

Structure Density

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High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

Journal of Materials Chemistry C ◽

10.1039/d0tc06004f ◽

2021 ◽

Author(s):

Linfei Yang ◽

Jianjun Jiang ◽

Lidong Dai ◽

Haiying Hu ◽

Meiling Hong ◽

...

Keyword(s):

Phase Transition ◽

Raman Spectroscopy ◽

High Pressure ◽

Structural Properties ◽

Structural Phase Transition ◽

First Principles ◽

Theoretical Calculations ◽

Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

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