A. Roekeghem

activity

20122023

most citedElectronic band structure of BaCo

_{2}

_{2}

: a fully-doped ferropnictide with reduced electronic correlations

44 citations · 242 across the 14 of their papers we have counts for

collaborators

15 papers

cond-mat.mtrl-sci2023★ 8 cited

Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes

Md Sharif Khan, Ambroise Van Roekeghem, Stefano Mossa +4

Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batter…

cond-mat.mtrl-sci2020

How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study

Mauro Fava, Nakib Haider Protik, Chunhua Li +6

The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using firs…

cond-mat.mtrl-sci2020★ 42 cited

Quantum Self-Consistent Ab-Initio Lattice Dynamics

Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo

The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force const…

cond-mat.mtrl-sci2019★ 24 cited

Anharmonic Thermodynamics of Vacancies Using a Neural Network Potential

Anton S. Bochkarev, Ambroise van Roekeghem, Stefano Mossa +1

Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using densi…

cond-mat.str-el2018★ 1 cited

Magnetic Order and Lattice Instabilities in Ni $_{2}$ Mn $_{1 + x}$ Sn $_{1 - x}$ Heusler based Magnetic Shape-Memory Alloys

Vijay Singh, Ambroise van Roekeghem, S. K. Panda +3

The magnetic correlations in the austenite phase and the consequent martensitic transition in inverse magnetocaloric alloys, Ni $_{2}$ Mn $_{1 + x}$ Sn $_{1 - x}$ , have been a matter of deb…

cond-mat.mtrl-sci2018★ 24 cited

Thermal resistance of GaN/AlN graded interfaces

Ambroise van Roekeghem, Bjorn Vermeersch, Jesús Carrete +1

Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal…

cond-mat.supr-con2018★ 3 cited

Van Hove singularities, chemical pressure and phonons: an angle-resolved photoemission study of KFe $_{2}$ As $_{2}$ and CsFe $_{2}$ As $_{2}$

P. Richard, A. van Roekeghem, X. Shi +6

We report an angle-resolved photoemission spectroscopy (ARPES) study of KFe $_{2}$ As $_{2}$ and CsFe $_{2}$ As $_{2}$ , revealing the existence of a van Hove singularity affecting the electronic…

cond-mat.mtrl-sci2018

Vibrational properties of metastable polymorph structures by machine learning

Fleur Legrain, Ambroise van Roekeghem, Stefano Curtarolo +3

Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio mate…

cond-mat.mtrl-sci2017★ 1 cited

How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem +2

Computing vibrational free energies ( $F_{v ib}$ ) and entropies ( $S_{v ib}$ ) has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature p…

cond-mat.supr-con2015★ 18 cited

Direct spectroscopic evidence for completely filled Cu $3 d$ shell in BaCu $_{2}$ As $_{2}$ and $α$ -BaCu $_{2}$ Sb $_{2}$

S. F. Wu, P. Richard, A. van Roekeghem +9

We use angle-resolved photoemission spectroscopy to extract the band dispersion and the Fermi surface of BaCu $_{2}$ As $_{2}$ and $α$ -BaCu $_{2}$ Sb $_{2}$ . While the Cu $3 d$ bands in both mate…

cond-mat.supr-con2015★ 25 cited

Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count

E. Razzoli, C. E. Matt, M. Kobayashi +14

The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the researc…

cond-mat.supr-con2014★ 5 cited

Observation of strong-coupling pairing with weakened Fermi-surface nesting at optimal hole doping in Ca $_{0.33}$ Na $_{0.67}$ Fe $_{2}$ As $_{2}$

Y. -B. Shi, Y. -B. Huang, X. -P. Wang +12

We report an angle-resolved photoemission investigation of optimally-doped Ca $_{0.33}$ Na $_{0.67}$ Fe $_{2}$ As $_{2}$ . The Fermi surface topology of this compound is similar to that of the…

cond-mat.supr-con2012★ 10 cited

ARPES observation of isotropic superconducting gaps in isovalent Ru-substituted Ba(Fe $_{0.75}$ Ru $_{0.25}$ ) $_{2}$ As $_{2}$

N. Xu, P. Richard, X. -P. Wang +13

We used high-energy resolution angle-resolved photoemission spectroscopy to extract the momentum dependence of the superconducting gap of Ru-substituted Ba(Fe $_{0.75}$ Ru $_{0.25}$ )$…

cond-mat.str-el2012★ 44 cited

Electronic band structure of BaCo $_{2}$ As $_{2}$ : a fully-doped ferropnictide with reduced electronic correlations

N. Xu, P. Richard, A. van Roekeghem +8

We report an angle-resolved photoemission spectroscopy investigation of the Fermi surface and electronic band structure of BaCo $_{2}$ As $_{2}$ . Although its quasi-nesting-free Fermi s…

cond-mat.supr-con2012★ 37 cited

Observation of an isotropic superconducting gap at the Brillouin zone center of Tl $_{0.63}$ K $_{0.37}$ Fe $_{1.78}$ Se $_{2}$

X. -P. Wang, P. Richard, A. van Roekeghem +10

We performed a high-resolution angle-resolved photoemission spectroscopy study on superconducting (SC) Tl $_{0.63}$ K $_{0.37}$ Fe $_{1.78}$ Se $_{2}$ ( $T_{c} = 29$ K) in the whole Brillouin zo…

Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes

How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study

Quantum Self-Consistent Ab-Initio Lattice Dynamics

Anharmonic Thermodynamics of Vacancies Using a Neural Network Potential

Magnetic Order and Lattice Instabilities in Ni2​Mn1+x​Sn1−x​ Heusler based Magnetic Shape-Memory Alloys

Thermal resistance of GaN/AlN graded interfaces

Van Hove singularities, chemical pressure and phonons: an angle-resolved photoemission study of KFe2​As2​ and CsFe2​As2​

Vibrational properties of metastable polymorph structures by machine learning

How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2​As2​ and α-BaCu2​Sb2​

Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count

Observation of strong-coupling pairing with weakened Fermi-surface nesting at optimal hole doping in Ca0.33​Na0.67​Fe2​As2​

ARPES observation of isotropic superconducting gaps in isovalent Ru-substituted Ba(Fe0.75​Ru0.25​)2​As2​

Electronic band structure of BaCo2​As2​: a fully-doped ferropnictide with reduced electronic correlations

Observation of an isotropic superconducting gap at the Brillouin zone center of Tl0.63​K0.37​Fe1.78​Se2​