RIKEN Center for Computational Science

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20092026

most citedElectronic properties and applications of MXenes: a theoretical review

1.2k citations

Showing cond-mat.mtrl-sciShow all

15 papers · 1 filter

cond-mat.mtrl-sci2025★ 7 cited

Identification of Two Distinct Antiferromagnetic Phases in the Au-Al-Gd Quasicrystal Approximant

Farid Labib, Takanori Sugimoto, Hiroyuki Takakura +2

The structural and physical properties of two single-grain Au-Al-Gd 1/1 approximant crystals (ACs) with analyzed compositions Au73.67Al12.24Gd14.09 and Au74.67Al11.35Gd13.98 were t…

cond-mat.mtrl-sci2022★ 74 cited

Roadmap on Electronic Structure Codes in the Exascale Era

Vikram Gavini, Stefano Baroni, Volker Blum +38

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…

cond-mat.mtrl-sci2019★ 212 cited

Novel MAB phases and insights into their exfoliation into 2D MBenes

Mohammad Khazaei, Junjie Wang, Mehdi Estili +5

Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB p…

cond-mat.mtrl-sci2019★ 404 cited

Recent advances in MXenes: from fundamentals to applications

Mohammad Khazaei, Avanish Mishra, Natarajan S. Venkataramanan +2

The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthro…

cond-mat.mtrl-sci2018★ 51 cited

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Mohammad Khazaei, Vei Wang, Cem Sevik +3

Recently, a group of MAX phases, (Mo $_{2/3}$ Y $_{1/3}$ ) $_{2}$ AlC, (Mo $_{2/3}$ Sc $_{1/3}$ ) $_{2}$ AlC, (W $_{2/3}$ Sc $_{1/3}$ ) $_{2}$ AlC, (W $_{2/3}$ Y $_{1/3}$ ) $_{2}$ AlC, and (V $_{2/3}$ Zr $_{1/3}$ )$_…

cond-mat.mtrl-sci2018★ 46 cited

Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene

Sandro Sorella, Kazuhiro Seki, Oleg O. Brovko +4

The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as…