Investigation of the Physical Properties of 211 MAX Phase Material Cr2TlN${\rm Cr}_2{\rm TlN}$ with DFT and DFT+U Methods DOI Open Access

Vijay Srinivasan,

Tushar Rana

Advanced Theory and Simulations, Год журнала: 2024, Номер unknown

Опубликована: Окт. 24, 2024

Abstract This study utilizes Perdew‐Burke‐Ernzerhof (PBE) and PBE+U exchange‐correlation functionals to investigate the electronic, magnetic, structural properties of . The spin polarization calculations indicate that predicted material exhibits ferromagnetic in bulk when U = 0 eV. As parameter increases from 1 eV, it demonstrates antiferromagnetic behavior with magnetic moment per Cr atom 2.17 supercell method reveals in‐plane (in‐AFM1) state is more stable than state, in‐AFM2, in‐AFM3 equals eV respectively. analysis electron band structures density states suggests displays metallic characteristics due hybridization Cr‐d N‐p Tl‐p states. compound found be mechanically as Born–Huang criteria. elastic moduli are successfully assessed using Voigt–Reuss–Hill approximation. Poisson's Pugh's ratios show ductile nature. low Young's modulus value minimum thermal conductivity suggest could an excellent candidate for barrier coating applications. Further, projected undergoes confirmation its dynamic stability via phonon spectra analysis, showing no negative or imaginary frequencies.

Язык: Английский

First-Principles Study of Cs3SbX6 (X = F, Cl) for Scintillation and Optoelectronic Applications DOI
Muhammad Yar Khan,

Muhammad Awais Jehangir,

Nabeel Israr

и другие.

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 417150 - 417150

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations DOI
O. Baraka,

Meriem Fodil,

Azzeddine Mokadem

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1242, С. 114971 - 114971

Опубликована: Ноя. 3, 2024

Язык: Английский

Процитировано

1
Insights into Novel MAX Phases based on Mo2SiX (X=C, N) from First-Principles Calculations DOI
Bakhtiar Ul Haq, Se‐Hun Kim, R. Ahmed

и другие.

Materials Today Communications, Год журнала: 2024, Номер 41, С. 110565 - 110565

Опубликована: Сен. 30, 2024

Язык: Английский

Процитировано

0
Investigation of the Physical Properties of 211 MAX Phase Material Cr2TlN${\rm Cr}_2{\rm TlN}$ with DFT and DFT+U Methods DOI Open Access

Vijay Srinivasan,

Tushar Rana

Advanced Theory and Simulations, Год журнала: 2024, Номер unknown

Опубликована: Окт. 24, 2024

Abstract This study utilizes Perdew‐Burke‐Ernzerhof (PBE) and PBE+U exchange‐correlation functionals to investigate the electronic, magnetic, structural properties of . The spin polarization calculations indicate that predicted material exhibits ferromagnetic in bulk when U = 0 eV. As parameter increases from 1 eV, it demonstrates antiferromagnetic behavior with magnetic moment per Cr atom 2.17 supercell method reveals in‐plane (in‐AFM1) state is more stable than state, in‐AFM2, in‐AFM3 equals eV respectively. analysis electron band structures density states suggests displays metallic characteristics due hybridization Cr‐d N‐p Tl‐p states. compound found be mechanically as Born–Huang criteria. elastic moduli are successfully assessed using Voigt–Reuss–Hill approximation. Poisson's Pugh's ratios show ductile nature. low Young's modulus value minimum thermal conductivity suggest could an excellent candidate for barrier coating applications. Further, projected undergoes confirmation its dynamic stability via phonon spectra analysis, showing no negative or imaginary frequencies.

Язык: Английский

Процитировано

0