C. Patrick

activity

20112026

most citedGW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite

217 citations · 1.2k across the 27 of their papers we have counts for

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26 papers · 1 filter

cond-mat.mtrl-sci2026

Fe-site-resolved anisotropy energies in Nd $_{2}$ Fe $_{14}$ B for atomistic spin dynamics

Veronica T. C. Lai, Christopher E. Patrick

Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding…

cond-mat.mtrl-sci2023

Theory of defect-induced crystal field perturbations in rare earth magnets

Christopher E. Patrick, Yixuan Huang, Laura H. Lewis +1

We present a theory describing the single-ion anisotropy of rare earth (RE) magnets in the presence of point defects. Taking the RE-lean 1:12 magnet class as a prototype, we use fi…

cond-mat.mtrl-sci2023★ 33 cited

Revisiting Néel 60 years on: the magnetic anisotropy of $L 1_{0}$ FeNi (tetrataenite)

Christopher D. Woodgate, Christopher E. Patrick, Laura H. Lewis +1

The magnetocrystalline anisotropy energy of atomically ordered $L 1_{0}$ FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure…

cond-mat.mtrl-sci2023★ 7 cited

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe $_{x}$ Si $_{1 - x}$ ) $_{13}$

Eduardo Mendive Tapia, Christopher E. Patrick, Tilmann Hickel +2

La(Fe $_{x}$ Si $_{1 - x}$ ) $_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagn…

cond-mat.mtrl-sci2023★ 20 cited

Crucial role of Fe in determining the hard magnetic properties of Nd $_{2}$ Fe $_{14}$ B

Juba Bouaziz, Christopher E. Patrick, Julie B. Staunton

Nd $_{2}$ Fe $_{14}$ B's unsurpassed, hard magnetic properties for a wide range of temperatures result from a combination of a large volume magnetization from Fe and a strong single-ion…

cond-mat.mtrl-sci2020★ 16 cited

Spin orientation and magnetostriction of Tb $_{1 - x}$ Dy $_{x}$ Fe $_{2}$ from first principles

Christopher E. Patrick, George A. Marchant, Julie B. Staunton

The optimal amount of dysprosium in the highly magnetostrictive rare-earth compounds Tb $_{1 - x}$ Dy $_{x}$ Fe $_{2}$ for room temperature applications has long been known to be $x$ =0.73 (Te…

cond-mat.mtrl-sci2019★ 47 cited

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo $_{5}$ (R=Y, La-Gd) intermetallics

Christopher E. Patrick, Julie B. Staunton

Computational design of more efficient rare earth/transition metal (RE-TM) permanent magnets requires accurately calculating the magnetocrystalline anisotropy (MCA) at finite tempe…

cond-mat.mtrl-sci2019★ 52 cited

Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels

Thomas Olsen, Christopher E. Patrick, Jefferson E. Bates +2

We review the theory and application of adiabatic exchange-correlation (xc-) kernels for ab initio calculations of ground state energies and quasiparticle excitations within the fr…

cond-mat.mtrl-sci2019★ 12 cited

Crystal field coefficients for yttrium analogues of rare-earth/transition-metal magnets using density-functional theory in the projector-augmented wave formalism

Christopher E. Patrick, Julie B. Staunton

We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the metho…

cond-mat.mtrl-sci2019★ 10 cited

Structural and magnetic properties of GdCo $_{5 - x}$ Ni $_{x}$

Amy L. Tedstone, Christopher E. Patrick, Santosh Kumar +4

GdCo $_{5}$ may be considered as two sublattices - one of Gd and one of Co - whose magnetizations are in antiparallel alignment, forming a ferrimagnet. Substitution of nickel in the c…

cond-mat.mtrl-sci2019★ 10 cited

First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phase Y(Co $_{1 - x - y}$ Fe $_{x}$ Cu $_{y}$ ) $_{5}$

Christopher E. Patrick, Munehisa Matsumoto, Julie B. Staunton

We present a computational study of the compound Y(Co $_{1 - x - y}$ Fe $_{x}$ Cu $_{y}$ ) $_{5}$ for 0 $\leq x, y \leq 0.2$ . This compound was chosen as a prototype for investigating the cell bound…

cond-mat.mtrl-sci2018★ 7 cited

Field-induced canting of magnetic moments in GdCo5 at finite temperature: first-principles calculations and high-field measurements

Christopher E. Patrick, Santosh Kumar, Kathrin Götze +7

We present calculations and experimental measurements of the temperature-dependent magnetization of a single crystal of GdCo $_{5}$ in magnetic fields of order 60 T. At zero temperatu…

cond-mat.mtrl-sci2018★ 51 cited

Rare-earth/transition-metal magnets at finite temperature: Self-interaction-corrected relativistic density functional theory in the disordered local moment picture

Christopher E. Patrick, Julie B. Staunton

Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on…

cond-mat.mtrl-sci2018★ 50 cited

Calculating the Magnetic Anisotropy of Rare-Earth-Transition-Metal Ferrimagnets

Christopher E. Patrick, Santosh Kumar, Geetha Balakrishnan +4

Magnetocrystalline anisotropy, the microscopic origin of permanent magnetism, is often explained in terms of ferromagnets. However, the best performing permanent magnets based on r…

cond-mat.mtrl-sci2017★ 48 cited

Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

Per S. Schmidt, Christopher E. Patrick, Kristian S. Thygesen

The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections an…

cond-mat.mtrl-sci2017★ 43 cited

Rare-earth/transition-metal magnetic interactions in pristine and (Ni,Fe)-doped YCo5 and GdCo5

Christopher E. Patrick, Santosh Kumar, Geetha Balakrishnan +5

We present an investigation into the intrinsic magnetic properties of the compounds YCo5 and GdCo5, members of the RETM5 class of permanent magnets (RE = rare earth, TM = transitio…

cond-mat.mtrl-sci2016★ 27 cited

Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces

Christopher E. Patrick, Feliciano Giustino

Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at th…

cond-mat.mtrl-sci2016★ 47 cited

Structure of a Water Monolayer on the Anatase TiO $_{2}$ (101) Surface

Christopher E. Patrick, Feliciano Giustino

Titanium dioxide (TiO $_{2}$ ) plays a central role in the study of artificial photosynthesis, owing to its ability to perform photocatalytic water splitting. Despite over four decades…

cond-mat.mtrl-sci2016★ 62 cited

Unified theory of electron-phonon renormalization and phonon-assisted optical absorption

Christopher E. Patrick, Feliciano Giustino

We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a…

cond-mat.mtrl-sci2016★ 22 cited

Hubbard- $U$ corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO $_{2}$ , and NiO

Christopher E. Patrick, Kristian S. Thygesen

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamilton…

cond-mat.mtrl-sci2015★ 116 cited

Stochastic approach to phonon-assisted optical absorption

Marios Zacharias, Christopher E. Patrick, Feliciano Giustino

We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structur…

cond-mat.mtrl-sci2015★ 98 cited

Anharmonic stabilization and band gap renormalization in the perovskite CsSnI $_{3}$

Christopher E. Patrick, Karsten W. Jacobsen, Kristian S. Thygesen

Amongst the X(Sn,Pb)Y $_{3}$ perovskites currently under scrutiny for their photovoltaic applications, the cubic B- $α$ phase of CsSnI $_{3}$ is arguably the best characterized experiment…

cond-mat.mtrl-sci2015★ 65 cited

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels

Christopher E. Patrick, Kristian S. Thygesen

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functi…

cond-mat.mtrl-sci2013★ 217 cited

GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite

Marina R. Filip, Christopher E. Patrick, Feliciano Giustino

We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides A $_{2}$ B $_{3}$ (with A = Sb, Bi and B = S, Se) of…

Fe-site-resolved anisotropy energies in Nd2​Fe14​B for atomistic spin dynamics

Theory of defect-induced crystal field perturbations in rare earth magnets

Revisiting Néel 60 years on: the magnetic anisotropy of L10​ FeNi (tetrataenite)

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fex​Si1−x​)13​

Crucial role of Fe in determining the hard magnetic properties of Nd2​Fe14​B

Spin orientation and magnetostriction of Tb1−x​Dyx​Fe2​ from first principles

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo5​ (R=Y, La-Gd) intermetallics

Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels

Crystal field coefficients for yttrium analogues of rare-earth/transition-metal magnets using density-functional theory in the projector-augmented wave formalism

Structural and magnetic properties of GdCo5−x​Nix​

First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phase Y(Co1−x−y​Fex​Cuy​)5​

Field-induced canting of magnetic moments in GdCo5 at finite temperature: first-principles calculations and high-field measurements

Rare-earth/transition-metal magnets at finite temperature: Self-interaction-corrected relativistic density functional theory in the disordered local moment picture

Calculating the Magnetic Anisotropy of Rare-Earth-Transition-Metal Ferrimagnets

Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

Rare-earth/transition-metal magnetic interactions in pristine and (Ni,Fe)-doped YCo5 and GdCo5

Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces

Structure of a Water Monolayer on the Anatase TiO2​(101) Surface

Unified theory of electron-phonon renormalization and phonon-assisted optical absorption

Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO2​, and NiO

Stochastic approach to phonon-assisted optical absorption

Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3​

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels

GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite

Fe-site-resolved anisotropy energies in Nd $_{2}$ Fe $_{14}$ B for atomistic spin dynamics

Revisiting Néel 60 years on: the magnetic anisotropy of $L 1_{0}$ FeNi (tetrataenite)

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe $_{x}$ Si $_{1 - x}$ ) $_{13}$

Crucial role of Fe in determining the hard magnetic properties of Nd $_{2}$ Fe $_{14}$ B

Spin orientation and magnetostriction of Tb $_{1 - x}$ Dy $_{x}$ Fe $_{2}$ from first principles

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo $_{5}$ (R=Y, La-Gd) intermetallics

Structural and magnetic properties of GdCo $_{5 - x}$ Ni $_{x}$

First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phase Y(Co $_{1 - x - y}$ Fe $_{x}$ Cu $_{y}$ ) $_{5}$

Structure of a Water Monolayer on the Anatase TiO $_{2}$ (101) Surface

Hubbard- $U$ corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO $_{2}$ , and NiO

Anharmonic stabilization and band gap renormalization in the perovskite CsSnI $_{3}$