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1
Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
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Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

Sohier, Thibault ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, 2017-08, Vol.96 (7), Article 075448 [Periódico revisado por pares]

College Park: American Physical Society

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2
Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
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Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations

Sohier, Thibault ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, 2016-08, Vol.94 (8), Article 085415 [Periódico revisado por pares]

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3
Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
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Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation

Monacelli, Lorenzo ; Errea, Ion ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, 2018-07, Vol.98 (2), p.024106, Article 024106 [Periódico revisado por pares]

College Park: American Physical Society

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4
Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation
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Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation

Bianco, Raffaello ; Errea, Ion ; Paulatto, Lorenzo ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, 2017-07, Vol.96 (1), Article 014111 [Periódico revisado por pares]

College Park: American Physical Society

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5
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects
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High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects

Bianco, Raffaello ; Errea, Ion ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, 2018-06, Vol.97 (21), Article 214101 [Periódico revisado por pares]

College Park: American Physical Society

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6
Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability
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Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability

Borinaga, Miguel ; Errea, Ion ; Calandra, Matteo ; Mauri, Francesco ; Bergara, Aitor

Physical review. B, 2016-05, Vol.93 (17), Article 174308 [Periódico revisado por pares]

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7
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
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Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe

Aseginolaza, Unai ; Bianco, Raffaello ; Monacelli, Lorenzo ; Paulatto, Lorenzo ; Calandra, Matteo ; Mauri, Francesco ; Bergara, Aitor ; Errea, Ion

Physical review letters, 2019-02, Vol.122 (7), p.075901-075901, Article 075901 [Periódico revisado por pares]

United States: American Physical Society

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8
Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2
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Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2

Bianco, Raffaello ; Monacelli, Lorenzo ; Calandra, Matteo ; Mauri, Francesco ; Errea, Ion

Physical review letters, 2020-09, Vol.125 (10), p.1 [Periódico revisado por pares]

College Park: American Physical Society

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9
Intrinsic Vibrational Angular Momentum from Nonadiabatic Effects in Noncollinear Magnetic Molecules
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Intrinsic Vibrational Angular Momentum from Nonadiabatic Effects in Noncollinear Magnetic Molecules

Bistoni, Oliviero ; Mauri, Francesco ; Calandra, Matteo

Physical review letters, 2021-06, Vol.126 (22), p.1-225703, Article 225703 [Periódico revisado por pares]

College Park: American Physical Society

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10
Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration
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Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration

Brumme, Thomas ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, Condensed matter and materials physics, 2014-06, Vol.89 (24), Article 245406 [Periódico revisado por pares]

American Physical Society

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