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Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory

International journal of quantum chemistry, 2021-10, Vol.121 (20), p.n/a

2021

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The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach

Optical and quantum electronics, 2023-10, Vol.55 (10), Article 920

2023

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Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

RSC advances, 2023-06, Vol.13 (27), p.18788-18798

2023

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Theoretical study of thermal and magneto‐electronic properties of YbX2 (X = Co and Fe) intermetallic compounds

Energy storage (Hoboken, N.J. : 2019), 2023-09, Vol.5 (6)

2023

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Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds

Scientific reports, 2023-12, Vol.13 (1), p.22953-22953, Article 22953

2023

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First-Principles Studies on the Physical Properties of the Half Heusler RbNbCd and RbNbZn Compounds: A Promising Material for Thermoelectric Applications

Crystals (Basel), 2023-04, Vol.13 (4), p.618

2023

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Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications

Optical and quantum electronics, 2024-02, Vol.56 (2), Article 169

2024

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First-principles calculations to investigate physical properties of orthorhombic perovskite YBO3 (B = Ti & Fe) for high energy applications

RSC advances, 2023-01, Vol.13 (7), p.4138-4149

2023

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First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

Optical and quantum electronics, 2024-07, Vol.56 (8), Article 1298

2024

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Revealing the remarkable structural, electronic, elastic, and optical properties of Zn-based fluoropervskite ZnXF3 (x = Sr, Ba) employing DFT

Indian journal of physics, 2024, Vol.98 (10), p.3559-3570

2024

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Insight into the Structural, Mechanical and Optoelectronic Properties of Ternary Cubic Barium-Based BaMCl3 (M = Ag, Cu) Chloroperovskites Compounds

Crystals (Basel), 2023-01, Vol.13 (1), p.140

2023

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Exploring Silicon-Based Ca2TiSiO6 Ordered Double Perovskite Oxides: a Comprehensive DFT Investigation of Structural, Dynamical, Mechanical Stability, and Optoelectronic Properties

SILICON, 2024, Vol.16 (7), p.2781-2790

2024

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Computational Analysis of Structural, Elastic, and Optoelectronic Properties of Silicon-Based XSiO3 (X = Sc and Y) Oxide Perovskite Compounds Employing the Density Functional Theory Approach

SILICON, 2024, Vol.16 (7), p.3021-3032

2024

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Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first-principle approach

Optical and quantum electronics, 2023-10, Vol.55 (10), Article 908

2023

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Utilizing density functional theory (DFT) approach for predicting the optoelectronic, structural, and magnetic properties of the spin-polarized scintillating bromo-elpasolite Cs2LiCeBr6

Optical and quantum electronics, 2023-10, Vol.55 (10), Article 861

2023

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First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases

Journal of materials research and technology, 2023-05, Vol.24, p.3211-3221

2023

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Exploring highly energetic quaternary double transition metal MAX phase M2ScSiC2 (M = Ti, and V) compositions along with ab-initio assessments

Inorganic chemistry communications, 2024-09, Vol.167, p.112785, Article 112785

2024

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Ab-initio prediction of high TC half-metallic ferrimagnetism in Li-based Heusler compounds Mn2LiZ (Z = Si, Ge and Sn)

Computational Condensed Matter, 2021-06, Vol.27, p.e00557, Article e00557

2021

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DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

The European physical journal. B, Condensed matter physics, 2021-02, Vol.93 (11), Article 214

2021

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The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound

Materials chemistry and physics, 2021-02, Vol.260, p.124189, Article 124189

2021

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Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases

Journal of alloys and compounds, 2021-12, Vol.885, p.160998, Article 160998

2021

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Spin gapless semiconductor and nearly spin semimetal antiferromagnets: The case of the inverse Heusler compounds Mn2LiZ (Z = Al and Ga)

Materials research bulletin, 2021-11, Vol.143, p.111461, Article 111461

2021

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Theoretical study of thermal and magneto‐electronic properties of YbX 2 (X = Co and Fe) intermetallic compounds

Energy storage (Hoboken, N.J. : 2019), 2023-09, Vol.5 (6)

2023

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First‐Principles Calculation of the Half‐Metallicity in the d 0 –d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

physica status solidi (b), 2023-09, Vol.260 (9)

2023

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Comprehensive analysis of structural, mechanical, optoelectronic, and thermodynamic properties of Ba 2 XBiO 6 (X = Y, La) double perovskites using density functional theory

Physica scripta, 2024-09, Vol.99 (9), p.95984

2024

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Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory

The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach

Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Theoretical study of thermal and magneto‐electronic properties of YbX2 (X = Co and Fe) intermetallic compounds

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds

First-Principles Studies on the Physical Properties of the Half Heusler RbNbCd and RbNbZn Compounds: A Promising Material for Thermoelectric Applications

Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO3 (B = Ti & Fe) for high energy applications

First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

Revealing the remarkable structural, electronic, elastic, and optical properties of Zn-based fluoropervskite ZnXF3 (x = Sr, Ba) employing DFT

Insight into the Structural, Mechanical and Optoelectronic Properties of Ternary Cubic Barium-Based BaMCl3 (M = Ag, Cu) Chloroperovskites Compounds

Exploring Silicon-Based Ca2TiSiO6 Ordered Double Perovskite Oxides: a Comprehensive DFT Investigation of Structural, Dynamical, Mechanical Stability, and Optoelectronic Properties

Computational Analysis of Structural, Elastic, and Optoelectronic Properties of Silicon-Based XSiO3 (X = Sc and Y) Oxide Perovskite Compounds Employing the Density Functional Theory Approach

Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first-principle approach

Utilizing density functional theory (DFT) approach for predicting the optoelectronic, structural, and magnetic properties of the spin-polarized scintillating bromo-elpasolite Cs2LiCeBr6

First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases

Exploring highly energetic quaternary double transition metal MAX phase M2ScSiC2 (M = Ti, and V) compositions along with ab-initio assessments

Ab-initio prediction of high TC half-metallic ferrimagnetism in Li-based Heusler compounds Mn2LiZ (Z = Si, Ge and Sn)

DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound

Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases

Spin gapless semiconductor and nearly spin semimetal antiferromagnets: The case of the inverse Heusler compounds Mn2LiZ (Z = Al and Ga)

Theoretical study of thermal and magneto‐electronic properties of YbX 2 (X = Co and Fe) intermetallic compounds

First‐Principles Calculation of the Half‐Metallicity in the d 0 –d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

Comprehensive analysis of structural, mechanical, optoelectronic, and thermodynamic properties of Ba 2 XBiO 6 (X = Y, La) double perovskites using density functional theory

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