Optical properties of strontium monochalcogenides from first principles

Dadsetani, Mehrdad; Pourghazi, A.

doi:10.1103/physrevb.73.195102

Cited by 141 publications

(45 citation statements)

References 35 publications

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“…Definitions to describe dielectric functions, refractive index n(ω) and extinction coefficient K ( ) w can be found in Refs. [34,35]. Results are listed in Fig.…”

Section: Optical Propertiesmentioning

confidence: 91%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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Structural, optical and electronic properties and elastic constants of Be 1-x Zn x S alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

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“…Definitions to describe dielectric functions, refractive index n(ω) and extinction coefficient K ( ) w can be found in Refs. [34,35]. Results are listed in Fig.…”

Section: Optical Propertiesmentioning

confidence: 91%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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“…[49][50][51][52][53] CaTe undergoes a phase transition from NaCl-type structure at ambient conditions to CsCl-type structure at hydrostatic pressure about 33 GPa. 49,50 The structure of CaTe in CsCl-type is shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

CaTe: a new topological node-line and Dirac semimetal

Du¹,

Tang²,

Wang³

et al. 2017

npj Quant Mater

115

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Combining first-principles calculations and effective model analysis, we predict that CaTe is a topological node-line semimetal in the absence of the spin-orbit coupling. Using a slab model, we obtain the nearly flat drumhead surface state near the Fermi level. When the spin-orbit coupling is included, three node lines will evolve into a pair of Dirac points along the M−R line. These Dirac points are robust and protected by the C 4 rotation symmetry. Once this crystal symmetry is broken, the Dirac points will be eliminated, and the system becomes a strong topological insulator.npj Quantum Materials (2017) 2:3 ; doi:10.1038/s41535-016-0005-4 INTRODUCTIONTopological insulator (TI) has attracted broad interest in the past 10 years. [1][2][3][4][5][6][7] The unique property of TI is that it is an insulator in the bulk but has exotic metallic surface states due to the topological order. More recently, the research on topological states has been extended to three-dimensional (3D) semimetal systems. [8][9][10][11][12] These systems could demonstrate many fascinating phenomena, such as Weyl fermion quantum transport and various Hall effects, [13][14][15][16] consequently become the rising stars of the field. Up to now, three kinds of topological semimetals have been discovered, i.e., 3D Dirac semimetal (DSM), 12,[17][18][19][20][21] Weyl semimetal (WSM), 8,9,22,23 and node-line semimetal (NLS). [24][25][26][27][28][29] The 3D DSM has four-fold degeneracy point, which can be viewed as the kiss of two Weyl fermions with opposite chiralities in the Brillouin zone (BZ). Protected by the crystal symmetry and time reversal symmetry, 3D DSMs can be robust against external perturbations. Several materials have been theoretically predicted to be 3D DSMs 12,17-21 and some of them have already been confirmed by experiments. [30][31][32][33] If one breaks the time reversal symmetry 8,22,23,34 or the inversion symmetry, 35-38 the 3D DSM will evolve into WSM. Very recently, the predictions about WSM state in TaAs family 37,38 have been confirmed experimentally. [39][40][41][42] Unlike DSM and WSM whose band crossing points distribute at separate k points in the BZ, for a NLS the crossing points around the Fermi level form a closed loop. Several compounds have been proposed as NLSs, including Mackay-Terrones crystals, 25 Bernal graphite, 43 hyperhoneycomb lattices, 44 and antiperovskite Cu 3 PdN 26,27 and Cu 3 NZn. 27 In the absence of spin-orbit coupling (SOC), time reversal symmetry together with inversion or mirror symmetry will guarantee the occurrence of node line in 3D BZ for systems with band inversion. [25][26][27]37,45,46 Same with TI and WSM, NLS also has a characteristic surface state, namely, drumhead-like state. 24-29 Such a 2D flat band surface state may become a route to achieve high temperature superconductivity. 47,48 As a result, it is of great impetus to search new NLS.In this study, based on first-principles calculations and effective model analysis, we propose that CaTe in CsCl-type structure is a NLS with drumhea...

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“…Each member of ZnX demonstrates the existence of the valence band maximum and conduction band minimum at the same symmetry point. This confirms the direct energy gap between the top of the valence band and the bottom of conduction band t. With the increase of the lattice parameters starting from the sulphide to the telluride, the X atom p bands shift up in energy as a common feature of II-VI compounds [24]. The calculated band gap is underestimated in comparison with experimental results, because of the simple form of GGA which cannot account the quasiparticle self-energy [25].…”

Section: Electronic Propertiesmentioning

confidence: 43%

EVALUATING STRUCTURAL, OPTICAL & ELECTRICAL CHARACTERIZATION OF ZINC CHALCOGENIDES – FP – LAPW+ lo METHOD

Ps¹,

Sarkar²,

Mahuri³

2013

IJSEA

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Abstract:To evaluate the structural, optical & electrical properties of the zinc chalcogenides (ZnO, ZnS, ZnSe & ZnTe), the Full Potential Linearized -Augumented Plane Wave plus Local Orbits (FP -LAPW+lo) method. For the purpose of exchange-correlation energy (E xc ) determination in Kohn-Sham calculation, the standard local density approximation (LDA) formalism has been utilized. Murnaghan's equation of state (EOS) has been used for volume optimization by minimizing the total energy with respect to the unit cell volume. With the result of electronic density of states (DOS), the structural, optical and electrical properties of Zinc chalcogenides have been calculated. The second derivative of energy, as a function of lattice strain has been successfully used to estimate the elastic constants of these binary compounds. The results are in good agreement with other theoretical calculations as well as available experimental data.

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Optical properties of strontium monochalcogenides from first principles

Cited by 141 publications

References 35 publications

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

CaTe: a new topological node-line and Dirac semimetal

EVALUATING STRUCTURAL, OPTICAL & ELECTRICAL CHARACTERIZATION OF ZINC CHALCOGENIDES – FP – LAPW+ lo METHOD

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Optical properties of strontium monochalcogenides from first principles

Cited by 141 publications

References 35 publications

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

CaTe: a new topological node-line and Dirac semimetal

EVALUATING STRUCTURAL, OPTICAL & ELECTRICAL CHARACTERIZATION OF ZINC CHALCOGENIDES – FP – LAPW+ lo METHOD

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Product

Resources

About

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law