High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO<sub>3</sub> (X = Ca, Sr, Ba, Pb) ceramics under high pressure

Xiao, Hui; Fan, Touwen; Wang, Zhipeng; Hu, Te; Tang, Xian; Ma, Li; Tang, Pingying

doi:10.1002/qua.26168

Cited by 7 publications

(5 citation statements)

References 92 publications

(145 reference statements)

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“…Naturally, the structural stability of the doped metal is related to the chemical potential between the doped metal and the C40 CrSi 2 . Therefore, the structural stability of TM-doped C40 CrSi 2 is measured by the impurity formation energy (E f ), [63][64][65][66] which is given by:…”

Section: Resultsmentioning

confidence: 99%

“…Naturally, the structural stability of the doped metal is related to the chemical potential between the doped metal and the C40 CrSi 2 . Therefore, the structural stability of TM‐doped C40 CrSi 2 is measured by the impurity formation energy (E f ), [ 63–66 ] which is given by:

E_{f} = E_{CrSi 2}^{normalC r \to italicNM} - E_{italicCrSi 2} + μ_{Cr} - μ_{NM}

where

E_{CrSi 2}^{italicCr \to italicNM}

and E CrSi 2 are the total energies of TM‐doped C40 CrSi 2 and the C40 CrSi 2 , respectively. μ Cr and μ NM are the chemical potentials of Cr and TM (TM = Ti, V, Pd, Ag, and Pt) elements, [ 67 ] respectively.…”

Section: Resultsmentioning

confidence: 99%

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First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

Pan

2020

Int J of Quantum Chemistry

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Although CrSi 2 silicide is an attractive advanced functional material, the improvement of electronic and optical properties is still a challenge for its applications. Here, we apply the first-principles calculations to investigate the influence of transition metals (TMs) on the electronic and optical properties of C40 CrSi 2 silicide. Five possible TMs, Ti, V, Pd, Ag, and Pt, are considered in detail. The calculated results show that the additive metals Ti, V, Pd, and Pt are thermodynamically stable in C40 CrSi 2 because the calculated impurity formation energy of TM-doped C40 CrSi 2 is lower than zero. In particular, the V dopant is more thermodynamically stable than that of the other TMs. The calculated electronic structure shows that the band gap of C40 CrSi 2 is 0.391 eV, which is in good agreement with the other results. In particular, the additive TMs improve the electronic properties of C40 CrSi 2 due to the role of the d-state of TMs. Naturally, the additive TMs result in band migration (Cr-3d state and Si-3p state) from the valence band to the conduction band. Interestingly, the additive TMs lead to a red shift for optical adsorption of C40 CrSi 2 silicide. K E Y W O R D S alloying, C40 CrSi 2 , electronic properties, first-principles calculations, optical properties 1 | INTRODUCTION Transition metal (TM) silicides are attractive advanced functional materials due to their excellent electronic properties, good thermoelectric properties, high temperature strength, excellent oxidation resistance, etc. [1-13] For example, the previous works have shown that tungsten silicides are regarded as fascinating renewed thermoelectric or energy materials. [14-17] Molybdenum (Mo) or niobium (Nb) silicides are attractive hightemperature structural materials due to their high melting point, greater hardness, good thermodynamic stability, etc. [18-24] Recently, chromium silicide (CrSi 2) has received great attention as thermoelectric and storage energy materials. [25-27] It is well known that the overall performances of TM silicides or compounds are markedly influenced by their structural feature. [28-32] Regarding thermoelectric materials, Zhang and Wang have found that the higher anisotropy of electrical conductivity results in the thermoelectric properties of the hexagonal CrSi 2 , [33] while the narrow band gap of C40 CrSi 2 is 0.3 to 0.35 eV. Oader and Venkat prepared a CrSi 2 thermoelectric thin film using the magnetron sputtering method. [34] Furthermore, Mikami and Kinemuchi studied the microstructure and thermoelectric performance of WSi 2 on CrSi 2 silicide. [35] They found that the additive WSi 2 reduces the grain size of CrSi 2 and improves the ZT value of CrSi 2-based material. Regarding promising storage energy material, Menda and Ozdemir studied the capacitance voltage temperature (C-V-T) and current voltage temperature (I-V-T) of p-CrSi 2 /Si using the physical vapor deposition (CAPVD) method, [36] while the measured building voltage was about 0.7 V. Bhamu and Ahuja theoretically studied the electronic st...

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Section: Resultsmentioning

confidence: 99%

“…Naturally, the structural stability of the doped metal is related to the chemical potential between the doped metal and the C40 CrSi 2 . Therefore, the structural stability of TM‐doped C40 CrSi 2 is measured by the impurity formation energy (E f ), [ 63–66 ] which is given by:

E_{f} = E_{CrSi 2}^{normalC r \to italicNM} - E_{italicCrSi 2} + μ_{Cr} - μ_{NM}

where

E_{CrSi 2}^{italicCr \to italicNM}

Section: Resultsmentioning

confidence: 99%

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

Pan

2020

Int J of Quantum Chemistry

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“…In the past years, many HTC studies have been conducted at the DFT level [102–110] . To look for efficient van der Waals heterostructures for solar cells, Linghu et al [111] .…”

Section: Advances In Htc Techniquesmentioning

confidence: 99%

“…Ultra‐high temperature or high‐pressure ceramics have become a group of materials with high technological value due to their applications in extreme environments. Xiao et al [109] . applied DFT‐based HTC method to investigate the performances of cubic XTiO 3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure.…”

Section: Applications Of Htc In Materials Developmentmentioning

confidence: 99%

Advances in data‐assisted high‐throughput computations for material design

Xu,

Zhang,

Huo

et al. 2023

Materials Genome Engineering Advances

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Extensive trial and error in the variable space is the main cause of low efficiency and high cost in material development. The experimental tasks can be reduced significantly in the case that the variable space is narrowed down by reliable computer simulations. Because of their numerous variables in material design, however, the variable space is still too large to be accessed thoroughly even with a computational approach. High‐throughput computations (HTC) make it possible to complete a material screening in a large space by replacing the conventionally manual and sequential operations with automatic, robust, and concurrent streamlines. The efficiency of HTC, which is one of the pillars of materials genome engineering, has been verified in many studies, but its applications are still limited by demanding computational costs. Introduction of data mining and artificial intelligence into HTC has become an effective approach to solve the problem. In the past years, many studies have focused on the development and application of HTC and data combined approaches, which is considered as a new paradigm in computational materials science. This review focuses on the main advances in the field of data‐assisted HTC for material research and development and provides our outlook on its future development.

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“…The anisotropy factor describes the elastic anisotropy of materials. In general, A = 1 indicates isotropic materials, while A less than or greater than unity denotes anisotropic materials[59]. The anisotropy factor for Rb 2 TlGaI 6 is computed as 1 which indicates it's an isotropic material, while Rb 2 TlAsI 6 is an anisotropic material with a computed value of 0.3.…”

mentioning

confidence: 99%

Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

Jamil,

Ain,

Munir

et al. 2024

Preprint

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Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials' potential as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects of halide perovskites Rb2TlAsI6 and Rb2TlGaI6 is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson potential is employed to treat the exchange-correlation effects. A computed tolerance factor, octahedral tilting, and formation energy ensure the structural and thermodynamic stability of given structures. Three independent elastic constants and mechanical properties were computed using the Thomas Charpin method. Ductile nature of Rb2TlAsI6 and brittle nature for Rb2TlGaI6 is revealed from computed mechanical attributes. Electronic properties revealed a direct bandgap (1.09 eV) for Rb2TlAsI6 and an indirect bandgap (1.2 eV) for Rb2TlGaI6. Optical properties indicate high polarization and absorption of incident light, which is suitable for photovoltaic applications in the visible spectrum.

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High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO₃ (X = Ca, Sr, Ba, Pb) ceramics under high pressure

Cited by 7 publications

References 92 publications

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

Advances in data‐assisted high‐throughput computations for material design

Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

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High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure

Cited by 7 publications

References 92 publications

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi2

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi2

Advances in data‐assisted high‐throughput computations for material design

Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

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High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO₃ (X = Ca, Sr, Ba, Pb) ceramics under high pressure

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂