Raman spectroscopy and pressure-induced structural phase transition in UTe<sub>2</sub>

doi:10.15302/frontphys.2025.014204

Front. Phys.

2025, Vol. 20

Issue (1) : 14204 https://doi.org/10.15302/frontphys.2025.014204

Raman spectroscopy and pressure-induced structural phase transition in UTe₂

Urszula D. Wdowik¹, Michal Vališka², Andrej Cabala², Fedir Borodavka³, Erika Samolová³, Dominik Legut⁴(

)

¹. IT4Innovations, VŠB - Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava, Czech Republic
². Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16 Prague 2, Czech Republic
³. Institute of Physics, The Czech Academy of Sciences, Na Slovance 2, 182 00, Prague 8, Czech Republic
⁴. IT4Innovations, VŠB - Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava, Czech Republic and Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16 Prague 2, Czech Republic

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Abstract

Results of the Raman scattering experiments, heat capacity measurements, ab initio simulations of the Raman spectra and pressure-induced phase transition in UTe₂ single crystal are reported. Assignment of symmetries to particular Raman-active phonons follows directly from a comparative analysis of the measured and calculated Raman spectra. Theoretically determined lattice contribution to the specific heat of UTe₂ allows for better description of its heat capacity measured over the temperatures ranging from 30 to 400 K. The orthorhombic-to-tetragonal phase transition pressure of 3.8 GPa is predicted at room temperature in very good agreement with the recent experimental studies. The phase transition remains almost phonon-independent with the transition pressure weakly temperature-dependent below 500 K. The strong local Coulomb correlations between U-5f electrons and spin−orbit interaction are shown to be important for realistic theoretical description of phonons and pressure-induced phase transition in UTe₂.

Keywords Raman spectroscopy heat capacity phase transition ab initio simulations

Corresponding Author(s): Dominik Legut

Just Accepted Date: 02 August 2024 Issue Date: 20 September 2024

Cite this article:

Urszula D. Wdowik,Michal Vališka,Andrej Cabala, et al. Raman spectroscopy and pressure-induced structural phase transition in UTe₂[J]. Front. Phys. , 2025, 20(1): 14204.

URL:

https://academic.hep.com.cn/fop/EN/10.15302/frontphys.2025.014204
https://academic.hep.com.cn/fop/EN/Y2025/V20/I1/14204

Fig.1 (a) Atomic and orbital-projected electron densities of states and (b) band structure of nonmagnetic orthorhombic UTe₂ calculated within the DFT + U + SO scheme. Inset: The

2 × 2 × 1

supercell of the orthorhombic UTe₂. The U(

4 i

), Te₁(

4 j

), and Te₂(

4 h

) atoms are represented by blue, dark gray, and light gray balls, respectively.

Lattice parameters
	a (Å)	b (Å)	c (Å)

Exp.	4.161(2)	6.133(2)	13.971(3)
Cal.	4.1630	6.2016	13.9844
Fractional coordinates
	$z U$	$z T e 1$	$y T e 2$

Exp.	0.13517(1)	0.29781(3)	0.25087(15)
Cal.	0.13369	0.29837	0.25275

Tab.1 Lattice parameters and fractional coordinates of U, Te₁, and Te₂ atoms of orthorhombic UTe₂ measured at ambient pressure and T = 300 K compared to the optimized crystal structure within the DFT+U+SO scheme (

U e f f =

1 eV).

Fig.2 Phonon dispersion relations and phonon densities of states

G (ω)

in the low-pressure orthorhombic structure of UTe₂. The high-symmetry points are labeled according to the Brillouin zone of the

I m m m

space group.

Fig.3 (a) Polarized Raman spectra of UTe₂ crystal calculated at

y (z z) y ¯

(

A g

modes),

y (x z) y ¯

(

B 2 g

modes), and

x (y z) x ¯

(

B 3 g

modes) backscattering geometries. Spectra are simulated at 300 K and with laser excitation wavelength of 514 nm. Peaks are represented by Lorentzians with artificial FWHMs of 2 cm⁻¹. (b) Room-temperature experimental Raman spectrum of the UTe₂ single crystal measured in a backscattering geometry with the laser excitation

λ = 514

nm (solid symbols). Solid line connecting experimental points corresponds to the multi-Lorentzian fit. The shaded area below experimental spectrum stands for the simulated unpolarized Raman scattering spectrum of the UTe₂ single crystal from the ac-plane (

λ = 514

nm, T = 300 K).

Mode symmetry	Raman Exp.	Active Calc.	IR-active Calc.

$B 2 g$	55.3	55.2
$B 3 g$	72.4	69.7
$A g$	83.2	83.2
$B 2 u$			87.7
$B 3 u$			97.3
$B 3 g$	92.2	98.0
$B 1 g$		101.6
$B 2 u$			110.2
$B 2 g$	112.2	112.8
$B 1 u$			113.0
$B 3 u$			120.9
$B 3 g$	122.1	123.9
$B 1 u$			138.4
$A g$	140.5	139.4
$A g$	177.7	178.3

Tab.2 Experimental and calculated frequencies of the Raman and IR-active phonon modes in orthorhombic UTe₂. Frequencies are expressed in cm⁻¹.

Fig.4 Reduced specific heat

C / T

of UTe₂. Experimental data are indicated by solid circles. Solid and dashed lines represent calculated lattice contribution to the heat capacity

C p h / T

and

γ b + C p h / T

, respectively. Inset: Experimental low-temperature specific heat corrected for the calculated lattice (phonon) contribution

(C − C p h) / T

Fig.5 Pressure dependence of the UTe₂ molar volume (

V m

). Experimental data (solid symbols) for single crystals are adopted from Ref. [18]. Theoretical data are denoted by dashed lines. Inset: Temperature dependence of the calculated transition pressure (

p t r

) in UTe₂.

Fig.6 (a) Atomic and orbital-projected electron densities of states and (b) band structure of nonmagnetic tetragonal UTe₂ calculated within the DFT + U + SO scheme at 4 GPa. Inset: The

2 × 2 × 1

supercell of the tetragonal UTe₂. The U(

2 a

) and Te(

4 e

) atoms are represented by blue and gray balls, respectively.

Fig.7 Phonon dispersion relations and phonon densities of states

G (ω)

in (a) orthorhombic and (b) tetragonal structures of UTe₂ at 4 GPa. Imaginary frequencies are denoted by negative values

ω 2 (k, j) < 0

. The high-symmetry points are labeled according to the respective Brillouin zones of the

I m m m

and

I 4 / m m m

space groups.

Fig.A1 Pressure dependence of the effective Hubbard potential

U e f f

in the orthorhombic (

I m m m

) and tetragonal (

I 4 / m m m

) phases of UTe₂.

Chemical formula		UTe₂

Space group		Orthorhombic, Immm
a, b, c (Å)		4.161(2), 6.133(2), 13.971(3)
Radiation type		Mo K $α$ , $λ$ = 0.71073 Å
Measured, independent and observed [ $I > 3 σ (I)$ ] reflections		3056, 300, 287
R_int		0.057
Refinement: $R [F 2 > 2 σ (F 2)]$ , $w R (F 2)$ , $S$		0.0296, 0.067, 1.97
Fractional atomic coordinates

	x	y	z
U	0	0	0.13517(1)
Te1	0.5	0	0.29781(3)
Te2	0	0.25087(15)	0.5
Atomic displacement parameters (Å²)

U	0.0085(4)	0.0073(4)	0.0071(4)
Te1	0.0112(6)	0.0067(6)	0.0083(6)
Te2	0.0099(6)	0.0065(6)	0.0075(6)
EDX results	Spectral line	Atomic concentration
U	M	33.7(2.3)
Te	L	66.3(2.2)

Table A1 Complete crystal data collection and refinement parameters.

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