PRESSURE INDUCED STRUCTURAL PHASE TRANSITION AND SUPERCONDUCTIVITY IN TITANIUM METAL

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.

PRESSURE-INDUCED ELECTRONIC PHASE TRANSITIONS AND SUPERCONDUCTIVITY IN TITANIUM

2009 ◽  
Vol 23 (05) ◽  
pp. 723-741 ◽  
Author(s):  
K. IYAKUTTI ◽  
C. NIRMALA LOUIS ◽  
S. ANURATHA ◽  
S. MAHALAKSHMI
Keyword(s):  
High Pressure ◽  
Band Structure ◽  
Fermi Surface ◽  
High Pressures ◽  
Ambient Pressure ◽  
Structural Phase ◽  
Normal Pressure ◽  
Orbital Method ◽  
Superconducting Transition ◽  
Electronic Band

The electronic band structure, density of states, structural phase transition, superconducting transition and Fermi surface cross section of titanium ( Ti ) under normal and high pressures are reported. The high pressure band structure exhibits significant deviations from the normal pressure band structure due to s → d transition. On the basis of band structure and total energy results obtained using tight-binding linear muffin-tin orbital method (TB 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. At ambient pressure, the superconducting transition occurs at 0.354 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. The highest value of Tc(P) estimated is 5.043 K for hcp–Ti , 4.538 K for ω– Ti and 4.85 K for bcc – Ti . From this, it is inferred that the maximum value of Tc(P) is rather insensitive to the crystal structure of Ti . The nonlinearities in Tc(P) is explained by considering the destruction and creation of new parts of Fermi surface at high pressure. At normal pressure, the hardness of Ti is in the following order: ω- Ti > hcp - Ti > bcc- Ti > γ- Ti .

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

2012 ◽  
Vol 11 (01) ◽  
pp. 19-33 ◽  
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.

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

2007 ◽  
Vol 06 (04) ◽  
pp. 833-843 ◽  
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 .

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

PRESSURE-INDUCED METALLIZATION AND SUPERCONDUCTIVITY IN InP AND InN

2011 ◽  
Vol 25 (04) ◽  
pp. 573-587
Author(s):  
K. IYAKUTTI ◽  
V. REJILA ◽  
M. RAJARAJESWARI ◽  
C. NIRMALA LOUIS ◽  
S. MAHALAKSHMI
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Phase Transition ◽  
Electronic Band Structure ◽  
Indium Nitride ◽  
Structural Phase ◽  
Superconducting Transition ◽  
Electronic Band ◽  
Zinc Blende ◽  
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 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.

scholarly journals BAND STRUCTURE, METALLIZATION AND STRUCTURAL PHASE TRANSITION OF NABR UNDER HIGHPRESSURE

2020 ◽  
Vol 5 (2) ◽  
pp. 108-116
Author(s):  
P.Penila Saminy ◽  
Y. Ramola ◽  
C.Nirmala Louis
Keyword(s):  
Phase Transition ◽  
Band Structure ◽  
Bulk Modulus ◽  
Band Gap ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Normal Pressure ◽  
Pressure Derivative ◽  
Phase Transition Pressure ◽  
Direct Band

The metallization and the phase transition of the alkali bromide sodium bromide (NaBr) is investigated through its band structure. The equilibrium lattice constant, bulk modulus, pressure derivative of bulk modulus and the phase transition pressure at which the compound undergo structural phase transition from NaCl (B1) to the CsCl (B2) structure is predicted from the total energy calculations. The ground state properties and band gap values are compared with the experimental and other theoretical results. At normal pressure NaBr is a direct band gap insulator. When the pressure is increased there is enhanced overlapping between the wave functions of the neighboring atoms. As a result the widths of the valence and empty conduction bands increase. These changes lead to the narrowing and indirect closing of band gap in NaBr (metallization). It is also confirmed that the metallization and structural phase transition do not occur simultaneously in ionic compounds.

Theoretical study of the structural phase transition and elastic properties of HfN under high pressures

2014 ◽  
Vol 75 (12) ◽  
pp. 1295-1300 ◽  
Author(s):  
Long-Qing Chen ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Lin Zhang ◽  
Gang Xiang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Elastic Properties ◽  
Structural Phase Transition ◽  
High Pressures ◽  
Theoretical Study ◽  
Structural Phase
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