Cover Image

A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Partos, Alma, Di Marco, Igor, Sharma, Shivalika
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Revisiting magnetic exchange interactions in transition metal doped Bi$_2$Se$_3$ using DFT+MFT
by: Sarkar, Sagar, et al.
Published: (2024)

Exploring strong electronic correlations in the breathing kagome metal Fe$_3$Sn
by: Sharma, Shivalika, et al.
Published: (2025)

A first-principles study of Zn induced liquid metal embrittlement at bcc and fcc grain boundaries
by: Saikia, Ujjal, et al.
Published: (2024)

Strain-induced structural transitions in (111)-oriented (LaMnO$_3$)$_{2n}|$(SrMnO$_3$)$_n$ superlattices
by: Ahamed, Imran, et al.
Published: (2026)

Partially deorbitalized meta-GGA
by: Bonfà, Pietro, et al.
Published: (2023)

Magnetic properties and structural phase transition in ultrathin fcc Fe (111) and bcc Fe (111) films: first-principles study
by: Meixner, Jakub, et al.
Published: (2023)

A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA
by: Lalengmawia, Celestine, et al.
Published: (2024)

Exchange interactions and finite-temperature magnetism in (111)-oriented (LaMnO$_3$)$_{2n}$|(SrMnO$_3$)$_n$ superlattices
by: Sharma, Shivalika, et al.
Published: (2026)

Dissecting physics of carbon ordering in bcc iron
by: Waseda, Sam, et al.
Published: (2024)

Application of murexide as a capping agent for fabrication of magnetite anodes for supercapacitors: experimental and first-principle studies
by: Boucher, Coulton, et al.
Published: (2023)

Meta-generalized gradient approximation made in the Hartree gauge
by: Oueis, Yan, et al.
Published: (2026)

Higher order magnetoelasticity energy corrections in bcc and fcc systems
by: Šebesta, Jakub, et al.
Published: (2026)

A meta-GGA perspective on the altermagnetism of RuO2
by: Meinert, Markus
Published: (2025)

A density functional theory study of FeAs comparing LDA+U, GGA+U and hybrid functionals
by: Griffin, Sinéad M., et al.
Published: (2014)

Role of chromium oxides and carbides in strengthening CoCrFeNi multi-principle element alloys
by: Olejarz, Artur, et al.
Published: (2025)

Electronic origin of solute effects on the mobility of screw dislocation in bcc molybdenum
by: Zhou, Kangzhi, et al.
Published: (2024)

Modulating dislocation reactions through preferential hydrogen segregation in bcc metals
by: Hou, Jie, et al.
Published: (2024)

Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
by: Desmarais, Jacques K., et al.
Published: (2024)

Magnetic properties of nitrogen doped diamond: A first principles study
by: Luitel, Homnath
Published: (2025)

Self-consistent Hessian-level meta-generalized gradient approximation
by: Dabbaghi, Pooria, et al.
Published: (2026)

Accuracy of metaGGA functionals in describing transition metal fluorides
by: Tekliye, Dereje Bekele, et al.
Published: (2024)

Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides
by: Tejerina, Alejandro Mercado, et al.
Published: (2026)

Magnon-phonon interactions from first principles
by: Le, Khoa B., et al.
Published: (2025)

The use of the correlated Debye model for EXAFS-based thermometry in bcc and fcc metals
by: Kuzmin, Alexei, et al.
Published: (2024)

Effect of Fe-doping on VS2 monolayer: A first-principles study
by: Jafari, Mirali, et al.
Published: (2024)

First-principles transition-state tensorial cluster expansion of vacancy diffusion in Ta-W beyond the kinetically-resolved activation approximation
by: Jeffries, Jacob, et al.
Published: (2026)

$β$ orientation reconstruction and shear deformation calculation in hcp-bcc-hcp phase transformation
by: Zhao, Zhuowen, et al.
Published: (2024)

The isostructural alpha-gamma phase transition in cerium from the perspective of meta-generalized gradient approximations
by: Giri, Ashesh, et al.
Published: (2025)

Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
by: Thakur, Balaram, et al.
Published: (2025)

Iron-Arsenide monolayer as an anode materials for Lithium-ion batteries: A first-principles study
by: Kumar, Ajay, et al.
Published: (2025)

A first-principles study of structural, elastic, electronic, and transport properties of Cs2Te
by: Wang, Gaoxue, et al.
Published: (2024)

Photo-induced electronic excitations drive polymerization of carbon monoxide: A first-principles study
by: Ahmad, Rasool, et al.
Published: (2025)

Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
by: Bystrenko, Oleksiy, et al.
Published: (2025)

Solute strengthening and softening from screw dislocation in BCC tantalum: A first-principles study
by: Feng, Jiajun, et al.
Published: (2024)

Robustness of Floquet topological phase at room temperature: a first-principles dynamics study
by: Zhou, Ruiyi, et al.
Published: (2025)

Valleytronics and negative differential resistance in cubic boron nitride: a first-principles study
by: Hatanpää, Benjamin, et al.
Published: (2024)

Precipitation induced recrystallisation (PIX) in a Ti-Fe-Mo bcc-superalloy driven by lattice misfit
by: Parkes, Neal M., et al.
Published: (2026)

Interplay between alloying and tramp element effects on temper embrittlement in bcc iron: DFT and thermodynamic insights
by: Sakic, Amin, et al.
Published: (2024)

Magnons in chromium trihalides from \emph{ab initio} Bethe-Salpeter equation
by: Esquembre-Kučukalić, Ali, et al.
Published: (2025)

A first principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond
by: Alaerts, Louis, et al.
Published: (2024)