Publications (78)
Triggered ferroelectricity in HfO from hybrid phonons and higher-order dynamical charges
Seongjoo Jung, Turan Birol
Ferroelectric HfO has emerged as a highly promising material for high-density nonvolatile memory and nanoscale transistor applications. However, the uncertain origin of polariz…
Room-Temperature Valence Transition in a Strain-Tuned Perovskite Oxide
Vipul Chaturvedi, Supriya Ghosh, Dominique Gautreau +17
Cobalt oxides have long been understood to display intriguing phenomena known as spin-state crossovers, where the cobalt ion spin changes vs. temperature, pressure, etc. A very dif…
The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
Turan Birol, Nicole A. Benedek, Hena Das +6
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies,…
Phase stability and large in-plane resistivity in the 112-type iron-based superconductor CaLaFeAs
Chang-Jong Kang, Turan Birol, Gabriel Kotliar
The recently discovered high-T superconductor CaLaFeAs is a unique compound not only because of its low symmetry crystal structure, but also because of its…
Tuning charge-transport properties and magnetic order in metallic EuTiO
Xing He, Chiou Yang Tan, Issam Khayr +9
The stoichiometric antiferromagnetic insulator EuTiO is proximate to a ferroelectric phase. Whereas cation substitution has been used as a tuning parameter to introduce charge…
Electromagnon dispersion probed by inelastic x-ray scattering
Sándor Tóth, Björn Wehinger, Katharina Rolfs +7
Inelastic x-ray scattering with meV energy resolution (IXS) is an ideal tool to measure collective excitations in solids and liquids. In non-resonant scattering condition, the cros…
Electronic correlations in the semiconducting half-Heusler compound FeVSb
Estiaque H. Shourov, Patrick J. Strohbeen, Dongxue Du +8
Electronic correlations are crucial to the low energy physics of metallic systems with localized and states; however, their effect on band insulators and semiconductors is…
Charge ordering and ferrimagnetism in the strongly correlated -VPO single crystal
Jie Xing, Huibo Cao, Arpita Paul +8
A combined study of transport, thermodynamic, neutron diffraction, nuclear magnetic resonance measurements and first principles calculation were performed for -VPO sing…
Direct observation and consequences of dopant segregation inside and outside dislocation cores in perovskite BaSnO3
Hwanhui Yun, Abhinav Prakash, Turan Birol +2
Distinct dopant behaviors inside and outside dislocation cores are identified by atomic-resolution electron microscopy in perovskite BaSnO3 with considerable consequences on local…
Mott Insulating State in Rh and Ir Fluorides
Turan Birol, Kristjan Haule
Discovery of new transition metal compounds with large spin orbit coupling (SOC) coexisting with strong electron-electron correlation among the electrons is essential for under…
Contrasting Ferromagnetism in Pyrite FeS Induced by Chemical Doping versus Electrostatic Gating
Ezra Day-Roberts, Turan Birol, Rafael M. Fernandes
Recent advances in electrostatic gating provide a novel way to modify the carrier concentration in materials via electrostatic means instead of chemical doping, thus minimizing the…
Strain Tuning of Plasma Frequency in Vanadate, Niobate, and Molybdate Perovskite Oxides
Arpita Paul, Turan Birol
A novel approach for finding new transparent conductors involves taking advantage of electronic correlations in metallic transition metal oxides, such as SrVO, to enhance the e…
Polar charge density wave in a superconductor with crystallographic chirality
Shangfei Wu, Fei-Ting Huang, Xianghan Xu +4
Symmetry plays an important role in determining the physical properties in condensed matter physics, as the symmetry operations of any physical property must include the symmetry o…
Applications of DFT+DMFT in Materials Science
Arpita Paul, Turan Birol
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice…
Raman study of magnetic excitations and magneto-elastic coupling in alpha-SrCr2O4
Michael Valentine, Seyed Koohpayeh, Martin Mourigal +8
Using Raman spectroscopy, we investigate the lattice phonons, magnetic excitations, and magneto-elastic coupling in the distorted triangular-lattice Heisenberg antiferromagnet alph…
Observation of mirror-odd and mirror-even spin texture in ultrathin epitaxially strained RuO2 films
Yichen Zhang, Seung Gyo Jeong, Luca Buiarelli +24
Recently, rutile ruthenium dioxide (RuO) has attracted renewed interest due to expectations of prominent altermagnetic spin splitting. However, accumulating experimental eviden…
Chemical bonding and Born charge in 1T-HfS
Sabine N. Neal, Shutong Li, Turan Birol +1
We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS. We employ the LO-TO splitting…
Tetrahedral rotations in alkaline-earth metal orthovanadates
Amartyajyoti Saha, Turan Birol
The alkaline-earth orthovanadate SrVO with the palmierite structure is reported to host a dielectric anomaly as well as a structural phase transition above the room tem…
Ferroic Polarization from Nonpolar Phonons
Seongjoo Jung, Turan Birol
Born effective charge, a fundamental quantity in lattice dynamics and ferroelectrics, provides a quantitative measure of linear polarization response to ionic displacements. Howeve…
Loop-current order through the kagome looking glass
Rafael M. Fernandes, Turan Birol, Mengxing Ye +1
In loop-current states, interacting electronic degrees of freedom collectively establish interatomic currents, in a rare example of magnetism in which spin degrees of freedom do no…
Interface control of emergent ferroic order in Ruddlesden-Popper SrTiO
Turan Birol, Nicole A. Benedek, Craig J. Fennie
We have discovered from first-principles an unusual polar state in the low n SrTiO Ruddlesden-Popper (RP) layered perovskites in which ferroelectricity is near…
Piezoresistivity as a Fingerprint of Ferroaxial Transitions
Ezra Day-Roberts, Rafael M. Fernandes, Turan Birol
Recent progress in the understanding of the collective behavior of electrons and ions have revealed new types of ferroic orders beyond ferroelectricity and ferromagnetism, such as…
Superconductivity from Orbital-Selective Electron-Phonon Coupling in
Ethan T. Ritz, Henrik S. Røising, Morten H. Christensen +3
Recent experiments have shown that the phase diagrams of the kagome superconductors are strongly impacted by changes in the -axis lattice parameter.…
Suppressing The Ferroelectric Switching Barrier in Hybrid Improper Ferroelectrics
Shutong Li, Turan Birol
Integration of ferroelectric materials into novel technological applications requires low coercive field materials, and consequently, design strategies to reduce the ferroelectric…
Noncollinear Magnetic Multipoles in Collinear Altermagnets
Luca Buiarelli, Rafael M. Fernandes, Turan Birol
Altermagnets host an array of magnetic multipoles, which are often visualized and studied in the reciprocal space. In the real space, the relative phase of the multipoles of the sp…
Revealing the competition between charge-density wave and superconductivity in CsVSb through uniaxial strain
Tiema Qian, Morten H. Christensen, Chaowei Hu +5
In this paper we report the impact of uniaxial strain applied along the crystalline axis on the newly discovered kagome superconductor CsVSb. At ambient c…
Nature of the Magnetic Interactions in SrNiIrO
Turan Birol, Kristjan Haule, David Vanderbilt
Iridates abound with interesting magnetic behaviours because of their strong spin-orbit coupling. SrNiIrO brings together the spin-orbital entanglement of the Ir ion…
Effect of (001) and (111) Epitaxial Strain on \emph{Pnma} Perovskite Oxides
Amartyajyoti Saha, Turan Birol
With recent advances in strain engineering and its widespread applications, it is becoming increasingly important to understand the effect of biaxial strain on the most common stru…
Free carrier induced ferroelectricity in layered perovskites
Shutong Li, Turan Birol
Doping ferroelectrics with carriers is often detrimental to polarization. This makes the design and discovery of metals that undergo a ferroelectric-like transition challenging. In…
Phonon anomalies within the polar charge density wave phase of the structurally chiral superconductor MoAlC
Shangfei Wu, Xianghan Xu, Fei-Ting Huang +3
We employ polarization-resolved Raman spectroscopy to study the lattice dynamics of the polar charge density wave phase of the superconductor MoAlC with structural chiralit…
`Ferroelectric' Metals Reexamined: Fundamental Mechanisms and Design Considerations for New Materials
Nicole A. Benedek, Turan Birol
The recent observation of a ferroelectric-like structural transition in metallic LiOsO has generated a flurry of interest in the properties of polar metals. Such materials are…
The phonon softening due to melting of the ferromagnetic order in elemental iron
Qiang Han, Turan Birol, Kristjan Haule
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local mo…
Electronic and structural properties of Rh- and Pd-based kagome layered shandites from first principles
Luca Buiarelli, Turan Birol, Brian M. Andersen +1
The shandite structure hosts transition metal ions arranged in kagome layers. These layers are stacked rhombohedrally and are interspersed with post-transition metal ions and chalc…
Spin--lattice coupling and the emergence of the trimerized phase in the Kagome antiferromagnet NaTiCl
Arpita Paul, Chia-Min Chung, Turan Birol +1
Spin-1 antiferromagnets are abundant in nature, but few theories or results exist to understand their general properties and behavior, particularly in situations when geometric fru…
Impact of strong electronic correlations on altermagnets: the case of NiS2
Ina Park, Turan Birol, Antoine Georges +1
One of the distinguishing features of an altermagnet is that its spin-up and spin-down bands display a nodal momentum-dependent splitting even in the absence of spin-orbit coupling…
Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides
Hwanhui Yun, Dominique Gautreau, K. Andre Mkhoyan +1
Ruddlesden-Popper (RP) oxides (ABO) comprised of perovskite (ABO) slabs can host a wider variety of structural distortions than their perovskite counte…
Uniaxial strain control of bulk ferromagnetism in rare-earth titanates
Ana Najev, Sajna Hameed, Dominique M. Gautreau +7
The perovskite rare-earth titanates are model Mott insulators with magnetic ground states that are very sensitive to structural distortions. These distortions couple strongly to th…
Guided design of copper oxysulfide superconductors
Chuck-Hou Yee, Turan Birol, Gabriel Kotliar
We describe a framework for designing novel materials, combining modern first-principles electronic structure tools, materials databases, and evolutionary algorithms capable of exp…
Octahedral Rotation Induced, Antiferroelectric-like Double Hysteresis in Strained Perovskites
Seongjoo Jung, Turan Birol
Antiferroelectrics, which host both polar and antipolar order parameters, are characterized by the double hysteresis loops which are advantageous for various applications such as h…
Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles
Turan Birol, Craig J. Fennie
We elucidate the microscopic mechanism that causes a suppression of ferroelectricity and an enhancement of octahedral rotations in EuTiO3 from first principles. We find that the hy…
Strain patterning of flexomagnetism
Tamalika Samanta, Zachary T. LaDuca, An-Hsi Chen +15
Flexomagnetism, the coupling of magnetic ordering to strain gradients, provides access to novel symmetry-broken magnetic phases that cannot be accessed via uniform strain. However,…
Magnetically induced phonon splitting in ACrO spinels from first principles
Aleksander L. Wysocki, Turan Birol
We study the magnetically-induced phonon splitting in cubic ACrO (A=Mg, Zn, Cd, Hg) spinels from first principles, and demonstrate that the sign of the splitting, which is…
Spin torque from tunneling through impurities in a magnetic tunnel junction
Turan Birol, Piet W. Brouwer
We calculate the contribution to the spin transfer torque from sequential tunneling through impurities in a magnetic tunnel junction. For a junction with weakly polarized ferromagn…
Two types of charge order in the superconducting kagome material CsVSb
Ritu Gupta, Debarchan Das, Charles Mielke +11
The kagome metals of the family VSb, featuring a unique structural motif, harbor an array of intriguing phenomena such as chiral charge order and superconductivity. CsV$…
Strain-tunable metamagnetic critical endpoint in Mott insulating rare-earth titanates
Zhentao Wang, Dominique Gautreau, Turan Birol +1
Rare-earth titanates are Mott insulators whose magnetic ground state -- antiferromagnetic (AFM) or ferromagnetic (FM) -- can be tuned by the radius of the rare-earth element. Here,…
Discovery of an odd-parity f-wave charge order in a kagome metal
Jiangchang Zheng, Caiyun Chen, Ruiqin Fu +13
The spontaneous breaking of symmetries is a cornerstone of physics, defining the phases of matter from the cosmological scale to the quantum realm. In condensed matter, electronic…
Structural Distortions and Ferroelectricity in Antiperovskite Oxides with Tetrel Elements
He Zhu, Turan Birol
Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many in…
Loop currents in VSb kagome metals: multipolar and toroidal magnetic orders
Morten H. Christensen, Turan Birol, Brian M. Andersen +1
Experiments in the recently discovered vanadium-based kagome metals have suggested that their charge-ordered state displays not only bond distortions, characteristic of a ``real" c…
Altermagnetic Polar Metallic phase in Ultra-Thin Epitaxially-Strained RuO2 Films
Seung Gyo Jeong, In Hyeok Choi, Sreejith Nair +12
Altermagnetism refers to a wide class of magnetic orders featuring magnetic sublattices with opposite spins related by rotational symmetries, resulting in non-trivial spin splittin…
Probing multipolar order in the candidate altermagnet MnF through the elastocaloric effect under strain
Rahel Ohlendorf, Luca Buiarelli, Hilary M. L. Noad +5
Altermagnets break a combination of time-reversal and rotational symmetries without generating a net magnetization. As such, the order parameter of -wave altermagnets has the sa…
All-In-All-Out Pyrochlore Iridates as Noncollinear Spin-Orbit Coupled Counterparts of Altermagnets
Yang Yang, Turan Birol, Rafael M. Fernandes +1
Altermagnets are collinear magnetically ordered states that exhibit momentum-dependent spin splitting in the absence of net magnetization and spin-orbit coupling (SOC). Related spi…
Interplay between charge correlations and superconductivity across the superconducting domes of CsVSbSn
Andrea N. Capa Salinas, Brenden R. Ortiz, Steven J. Gomez Alvarado +9
The kagome metal CsVSb shows an unconventional interplay between charge density wave (CDW) order and superconductivity. Tuning the band filling is known to rapidly suppress…
Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
Kristjan Haule, Turan Birol, Gabriel Kotliar
A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal…
Optical Manipulation of the Charge Density Wave state in RbV3Sb5
Yuqing Xing, Seokjin Bae, Ethan Ritz +8
Broken time-reversal symmetry in the absence of spin order indicates the presence of unusual phases such as orbital magnetism and loop currents. The recently discovered family of k…
Origin and stability of the charge density wave in ScVSn
Yanhong Gu, Ethan Ritz, William R. Meier +7
Kagome metals are widely recognized as versatile platforms for exploring novel topological properties, unconventional electronic correlations, magnetic frustration, and superconduc…
Symmetries of Spin-Splitting Induced by Spin-Orbit Coupling in Non-magnetic Crystals
Fan Yang, Rafael M. Fernandes, Turan Birol
Spin-orbit coupling (SOC) leads to splitting of otherwise spin-degenerate bands in noncentrosymmetric materials, even if time-reversal symmetry is present. While this gives rise to…
Charge density wave order in kagome metal AVSb (A= Cs, Rb, K)
Shangfei Wu, Brenden R. Ortiz, Hengxin Tan +4
We employ polarization-resolved electronic Raman spectroscopy and density functional theory to study the primary and secondary order parameters, as well as their interplay, in the…
Orbital altermagnetism on the kagome lattice and possible application to VSb
Anzumaan R. Chakraborty, Fan Yang, Turan Birol +1
Altermagnets, which encompass a broad landscape of materials, are compensated collinear magnetic phases in which the antiparallel magnetic moments are related by a crystalline rota…
First-principles characterization of the magnetic properties of Cu(OH)Br
Dominique M. Gautreau, Amartyajyoti Saha, Turan Birol
Low dimensional spin-1/2 transition metal oxides and oxyhalides continue to be at the forefront of research investigating nonclassical phases such as quantum spin liquids. In this…
Low-Energy Electronic Structure in the Unconventional Charge-Ordered State of ScVSn
Asish K. Kundu, Xiong Huang, Eric Seewald +15
Kagome vanadates {\it A}VSb display unusual low-temperature electronic properties including charge density waves (CDW), whose microscopic origin remains unsettled. Recently…
Free energy from stationary implementation of the DFT+DMFT functional
Kristjan Haule, Turan Birol
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxation…
Crystal-Chemical Origins of the Ultrahigh Conductivity of Metallic Delafossites
Yi Zhang, Fred Tutt, Guy N. Evans +13
Despite their highly anisotropic complex-oxidic nature, certain delafossite compounds (e.g., PdCoO2, PtCoO2) are the most conductive oxides known, for reasons that remain poorly un…
Cation Order Control of Correlations in Double Perovskite SrVNbO
Arpita Paul, Turan Birol
Double perovskites extend the design space for new materials, and they often host phenomena that don't exist in their parent perovskite compounds. Here, we present a detailed first…
Effects of Zero Mode and Thin Spectrum on the Life Time of Atomic Bose Einstein Condensates
Turan Birol, Ãzgür E. MüstecaplıoÄlu
Reviewing the ideas developed in, the ground state life time of a finite size atomic Bose Einstein condensate is studied for coherent, squeezed coherent and thermal coherent ground…
Spin-lattice and electron-phonon coupling in 3/5 hybrid SrNiIrO
Kenneth R. O'Neal, Arpita Paul, Amal al-Wahish +10
While 3-containing materials display strong electron correlations, narrow band widths, and robust magnetism, 5 systems are recognized for strong spin-orbit coupling, increase…
Response to comment on "Spin-lattice coupling and the emergence of the trimerized phase in the kagome antiferromagnet NaTiCl", Phys. Rev. Lett. 124, 167203 (2020)
Arpita Paul, Chia-Min Chung, Turan Birol +1
In the context of the kagome antiferromagnet NaTiCl, we respond to the comment by Khomskii et al. [D.I. Khomskii, T. Mizokawa and S.V. Streltsov, Phys. Rev. Lett.…
Role of Entropy and Structural Parameters in the Spin State Transition of LaCoO
Bismayan Chakrabarti, Turan Birol, Kristjan Haule
The spin state transition in LaCoO has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully…
Evidence for ferroaxial order in 1T-TiSe via elastoresistivity measurements
Qianni Jiang, Ezra Day-Roberts, Benito Gonzalez +5
The study of spontaneous symmetry breaking and electronic order is fundamental in condensed matter physics. Hidden order, symmetry-breaking states that elude conventional probes, p…
Impact of Sb degrees of freedom on the charge density wave phase diagram of the kagome metal CsVSb
Ethan T. Ritz, Rafael M. Fernandes, Turan Birol
Elucidating the microscopic mechanisms responsible for the charge density wave (CDW) instability of the AVSb (A=Cs, K, Rb) family of kagome metals is critical for understan…
Symmetry breaking and ascending in the magnetic kagome metal FeGe
Shangfei Wu, Mason Klemm, Jay Shah +12
Spontaneous symmetry breaking-the phenomenon where an infinitesimal perturbation can cause the system to break the underlying symmetry-is a cornerstone concept in the understanding…
Topological transition from nodal to nodeless Zeeman splitting in altermagnets
Rafael M. Fernandes, Vanuildo S. de Carvalho, Turan Birol +1
In an altermagnet, the symmetry that relates configurations with flipped magnetic moments is a rotation. This makes it qualitatively different from a ferromagnet, where no such sym…
Structural and magnetic phase transitions in CaLaFeAs with electron overdoped FeAs layers
Shan Jiang, Chang Liu, Huibo Cao +15
We report a study of the CaLaFeAs single crystals. We unravel a monoclinic to triclinic phase transition at 58 K, and a paramagnetic to stripe antiferromagnet…
Octupolar vortex crystal and toroidal moment in twisted bilayer MnPSe
Muhammad Akram, Fan Yang, Turan Birol +1
Experimental detection of antiferromagnetic order in two-dimensional materials is a challenging task due to the absence of net dipole moments. Identifying multi-domain antiferromag…
Theory of the charge-density wave in VSb kagome metals
Morten H. Christensen, Turan Birol, Brian M. Andersen +1
The family of metallic kagome compounds VSb (=K, Rb, Cs) was recently discovered to exhibit both superconductivity and charge order. The nature of the charge-density…
Charge order breaks time-reversal symmetry in CsVSb
Rustem Khasanov, Debarchan Das, Ritu Gupta +11
The recently discovered vanadium-based kagome metals VSb (~=~K,~Rb,~Cs) exhibit superconductivity at low-temperatures and charge density wave (CDW) order at high-…
Robust Gapless Superconductivity in 4Hb-TaS
David Dentelski, Ezra Day-Roberts, Turan Birol +2
The superconducting TMD 4Hb-TaS consists of alternating layers of H and T structures, which in their bulk form are metallic and Mott-insulating, respectively. Recently, this co…
Gating-Induced Mott Transition in NiS
Ezra Day-Roberts, Rafael M. Fernandes, Turan Birol
NiS has been widely regarded as a model system to study the bandwidth-controlled Mott transition, as enabled by isovalent Se chemical substitution on the S sites. Motivated by…
Coupled Ferroelectricity and Superconductivity in Bilayer -MoTe
Apoorv Jindal, Amartyajyoti Saha, Zizhong Li +8
Achieving electrostatic control of quantum phases is at the frontier of condensed matter research. Recent investigations have revealed superconductivity tunable by electrostatic do…