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Stability of SnSe1−xSx solid solutions revealed by first-principles cluster expansion

Journal of physics. Condensed matter, 2018-06, Vol.30 (29)

2018

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Recent progress in simulations of the paramagnetic state of magnetic materials

Current opinion in solid state & materials science, 2016-04, Vol.20 (2), p.85-106

2016

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Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation

Carbon (New York), 2019-05, Vol.146, p.468-475

2019

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Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds

Journal of materials science, 2018-03, Vol.53 (6), p.4294-4305

2018

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Assessing the SCAN functional for itinerant electron ferromagnets

Physical review. B, 2018-09, Vol.98 (9), p.094413, Article 094413

2018

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Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

Journal of materials science, 2021, Vol.56 (1), p.305-312

2021

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Correlation between magnetic state and bulk modulus of Cr2AlC

Journal of applied physics, 2013-06, Vol.113 (21)

2013

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Effect of atomic configuration and spin–orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-Mo1−xWxS2 solid solutions

Physical chemistry chemical physics : PCCP, 2021, Vol.23 (24), p.13535-13543

2021

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Magnetic self-organized atomic laminate from first principles and thin film synthesis

Physical review letters, 2013-05, Vol.110 (19), p.195502-195502, Article 195502

2013

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Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

Physical review. B, Condensed matter and materials physics, 2015-02, Vol.91 (5), p.054301

2015

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Role of N defects in paramagnetic CrN at finite temperatures from first principles

Physical review. B, Condensed matter and materials physics, 2015-03, Vol.91 (9), p.094101, Article 094101

2015

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Dynamic and structural stability of cubic vanadium nitride

Physical review. B, Condensed matter and materials physics, 2015-02, Vol.91 (5), p.054101, Article 054101

2015

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Phase stability of three-dimensional bulk and two-dimensional monolayer As1−xSbx solid solutions from first principles

Journal of physics. Condensed matter, 2019, Vol.31 (24)

2019

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Boron vacancy-driven thermodynamic stabilization and improved mechanical properties of AlB2-type tantalum diborides as revealed by first-principles calculations

JPhys materials, 2023-04, Vol.6 (2), p.025002

2023

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Phase stability of the nanolaminates V2Ga2C and (Mo1-xVx)2Ga2C from first-principles calculations

Physical chemistry chemical physics : PCCP, 2016-05, Vol.18 (18), p.12682-12688

2016

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Improving thermal stability of hard coating films via a concept of multicomponent alloying

Applied physics letters, 2011-08, Vol.99 (9), p.091903-091903-3

2011

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Tetragonal distortion in magnetron sputtered bcc-W films with supersaturated carbon

Materials & design, 2022-02, Vol.214, p.110422, Article 110422

2022

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Effect of Al substitution on Ti, Al, and N adatom dynamics on TiN(001), (OH), and (111) surfaces

Surface science, 2014-12, Vol.630, p.28-40

2014

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Age hardening in (Ti1−xAlx)B2+Δ thin films

Scripta materialia, 2017-01, Vol.127, p.122-126

2017

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Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Physical review. B, 2016-06, Vol.93 (22), Article 224411

2016

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Role of spin-orbit coupling in the alloying behavior of multilayer Bi1−xSbx solid solutions revealed by a first-principles cluster expansion

Physical review. B, 2020-04, Vol.101 (13), p.1

2020

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Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations

Computational materials science, 2014-08, Vol.91, p.251-257

2014

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First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC

Journal of applied physics, 2014-09, Vol.116 (10)

2014

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Strong electron correlations stabilize paramagnetic cubic Cr1−xAlxN solid solutions

Applied physics letters, 2013-01, Vol.102 (3)

2013

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Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study

Surface & coatings technology, 2008-12, Vol.203 (5-7), p.883-886

2008

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Stability of SnSe1−xSx solid solutions revealed by first-principles cluster expansion

Recent progress in simulations of the paramagnetic state of magnetic materials

Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation

Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds

Assessing the SCAN functional for itinerant electron ferromagnets

Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

Correlation between magnetic state and bulk modulus of Cr2AlC

Effect of atomic configuration and spin–orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-Mo1−xWxS2 solid solutions

Magnetic self-organized atomic laminate from first principles and thin film synthesis

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

Role of N defects in paramagnetic CrN at finite temperatures from first principles

Dynamic and structural stability of cubic vanadium nitride

Phase stability of three-dimensional bulk and two-dimensional monolayer As1−xSbx solid solutions from first principles

Boron vacancy-driven thermodynamic stabilization and improved mechanical properties of AlB2-type tantalum diborides as revealed by first-principles calculations

Phase stability of the nanolaminates V2Ga2C and (Mo1-xVx)2Ga2C from first-principles calculations

Improving thermal stability of hard coating films via a concept of multicomponent alloying

Tetragonal distortion in magnetron sputtered bcc-W films with supersaturated carbon

Effect of Al substitution on Ti, Al, and N adatom dynamics on TiN(001), (OH), and (111) surfaces

Age hardening in (Ti1−xAlx)B2+Δ thin films

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Role of spin-orbit coupling in the alloying behavior of multilayer Bi1−xSbx solid solutions revealed by a first-principles cluster expansion

Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC

Strong electron correlations stabilize paramagnetic cubic Cr1−xAlxN solid solutions

Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study

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